scholarly journals Crystal Structure, Spectral Studies, and Hirshfeld Surfaces Analysis of 5-Methyl-5H-dibenzo[b,f]azepine and 5-(4-Methylbenzyl)-5H-dibenzo[b,f]azepine

2014 ◽  
Vol 2014 ◽  
pp. 1-9
Author(s):  
Madan Kumar Shankar ◽  
Basavapattana C. Manjunath ◽  
Koravangala Shivakumar Vinay Kumar ◽  
Kudigana J. Pampa ◽  
Marilinganadoddi P. Sadashiva ◽  
...  
Keyword(s):  
Diffraction Method ◽  
Spectral Studies ◽  
Boat Conformation ◽  
Orthorhombic Crystal System ◽  
Orthorhombic Crystal ◽  
Space Group ◽  
Cell Parameters ◽  
Crystal System ◽  
Hirshfeld Surfaces ◽  
Short Contacts

The compounds, 5-methyl-5H-dibenzo[b,f]azepine (1) and 5-(4-methylbenzyl)-5H-dibenzo[b,f]azepine (2), were synthesized and characterized by spectral studies, and finally confirmed by single crystal X-ray diffraction method. The compound 1 crystallizes in the orthorhombic crystal system in Pca21 space group, having cell parameters a=11.5681 (18) Å, b=11.8958 (18) Å, c=8.0342 (13) Å, and Z=4 and V=1105.6 (3) Å3. And the compound 2 crystallizes in the orthorhombic crystal system and space group Pbca, with cell parameters a=16.5858 (5) Å, b=8.4947 (2) Å, c=23.1733 (7) Å, and Z=8 and V=3264.92 (16) Å3. The azepine ring of both molecules 1 and 2 adopts boat conformation with nitrogen atom showing maximum deviations of 0.483 (2) Å and 0.5025 (10) Å, respectively. The C–H⋯π short contacts were observed. The dihedral angle between fused benzene rings to the azepine motif is 47.1 (2)° for compound 1 and 52.59 (6)° for compound 2, respectively. The short contacts were analyzed and Hirshfeld surfaces computational method for both molecules revealed that the major contribution is from C⋯H and H⋯H intercontacts.

scholarly journals Perbandingan Sifat Feroelektrik Pada Sintesis Oksida Logam Aurivillius SrBi4Ti4O15 Empat Lapis Dengan Metode Hidrotermal

2019 ◽  
Vol 6 (2) ◽  
pp. 67-73
Author(s):  
Karnelasatri Karnelasatri ◽  
Edi Mikrianto
Keyword(s):  
Hydrothermal Method ◽  
Remanent Polarization ◽  
Single Phase ◽  
Ferroelectric Properties ◽  
Orthorhombic Crystal System ◽  
Orthorhombic Crystal ◽  
Space Group ◽  
Cell Parameters ◽  
Crystal System ◽  
System Cell

Aurivillius compounds, SrBi4Ti4O15 (SBT four layers) have been synthesized by hydrothermal method at 200℃ with variation of times 48 hours, 72 hours and 96 hours. Single phase of SrBi4Ti4O15 Aurivillius compounds obtained at the 200 ˚ C, 96 hours and the concentration of NaOH 3M. The Rietica program shown the index Miller result is 1 1 5 1 1 3, 0 2 0, 0 2 4, 2 0 8 2 2 0, 0 2 1 0, 3 1 6, 1 1 1 6 and the space group is A21am with the orthorhombic crystal system. Cell parameters are a = 5.5754 Å, b = 5.5456 Å, c = 41.3642. Ferroelectric properties show the value of remanent polarization Pr (+) and Pr (-) 4,61 C/cm2 and 2,75 C/cm2 and that is much lower than the value of remanent polarization of other material that have been synthesized at 240℃, 72 hours with the same method.

scholarly journals X-ray, Hirshfeld surface analysis, spectroscopic and DFT studies of polycyclic aromatic hydrocarbons: Fluoranthene and acenaphthene

2015 ◽  
Vol 80 (12) ◽  
pp. 1489-1504 ◽  
Author(s):  
Wioleta Śmiszek-Lindert ◽  
Anna Michta ◽  
Aleksandra Tyl ◽  
Grzegorz Małecki ◽  
Elżbieta Chełmecka ◽  
...  
Keyword(s):  
Theoretical Calculations ◽  
Unit Cell ◽  
Computational Method ◽  
Orthorhombic Crystal ◽  
Monoclinic System ◽  
Space Group ◽  
X Ray ◽  
Cell Parameters ◽  
Hirshfeld Surfaces ◽  
Polycyclic Aromatic

The X-ray structure, theoretical calculation, Hirshfeld surfaces analysis, IR and Raman spectra of fluoranthene and acenaphthene were reported. Acenaphthene crystallizes in the orthorhombic crystal system and space group P21ma, with crystal parameters a = 7.2053 (9) ?, b = 13.9800 (15) ?, c = 8.2638 (8) ?, Z = 4 and V = 832.41 (16) ?3. In turn, the grown crystals of fluoranthene are in monoclinic system with space group P21/n. The unit cell parameters are a = 18.3490 (2) ?, b = 6.2273 (5) ?, c = 19.8610 (2) ?, ? = 109.787 (13)?, Z = 8 and unit cell volume is 2135.50 (4) ?3. Theoretical calculations of the title compounds isolated molecule have been carried out using DFT at the B3LYP level. The intermolecular interactions in the crystal structure, for both the title PAHs, were analyzed using Hirshfeld surfaces computational method.

Synthesis, optical and electronic properties of one-dimensional sulfoxonium-based hybrid metal halide, (CH3)3SOPbI3

2021 ◽  
Author(s):  
Yuki Tanaka ◽  
Shiqiang Bai ◽  
Xi Zu Wang ◽  
Si Yin TEE ◽  
Siew Lay Lim ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Metal Halide ◽  
Orthorhombic Crystal System ◽  
Orthorhombic Crystal ◽  
Space Group ◽  
One Dimensional ◽  
Crystal System ◽  
Optical And Electronic Properties ◽  
Pnma Space Group

We report the synthesis, optical and electronic properties of one-dimensional sulfoxonium-based hybrid metal halide in an orthorhombic crystal system with a Pnma space group. To provide direct insights, a method...

X-ray diffraction data of Ti2O2(C2O4)(OH)2·H2O

1994 ◽  
Vol 9 (3) ◽  
pp. 187-188 ◽  
Author(s):  
Hee-Lack Choi ◽  
Naoya Enomoto ◽  
Nobuo Ishizawa ◽  
Zenbe-e Nakagawa
Keyword(s):  
Powder Diffraction ◽  
Diffraction Data ◽  
Unit Cell ◽  
Powder Diffraction Data ◽  
X Ray Diffraction ◽  
Unit Cell Parameters ◽  
Space Group ◽  
X Ray ◽  
Cell Parameters ◽  
Crystal System

X-ray powder diffraction data for Ti2O2(C2O4)(OH)2·H2O were obtained. The crystal system was determined to be orthorhombic with space group C2221. The unit cell parameters were refined to a = 1.0503(2) nm, b = 1.5509(3) nm, and c = 0.9700(1) nm.

A structural study of the Aurivillius phases by X-ray powder diffraction

2005 ◽  
Vol 20 (1) ◽  
pp. 1-6 ◽  
Author(s):  
V. G. Vlasenko ◽  
A. T. Shuvaev ◽  
D. S. Drannikov
Keyword(s):  
Powder Diffraction ◽  
Rietveld Method ◽  
Orthorhombic Crystal ◽  
Aurivillius Phases ◽  
Orthorhombic Crystal Structure ◽  
Space Group ◽  
X Ray ◽  
Cell Parameters ◽  
Lattice Constants ◽  
Bismuth Oxides

New layered bismuth oxides Bi2(BiCaNa)m−1NbmO3m+3(m=2-4) with the Aurivillius type phase were successfully synthesized. The structures of the compounds have been studied by X-ray powder diffraction and refined by the Rietveld method. Bi2.25Ca0.5Na0.25Nb2O9(m=2) has an orthorhombic crystal structure with lattice constants a=5.4478(1) Å;b=5.4770(2) Å;c=24.883(8) Å, space group A21am (No. 36). Bi2CaNaNb3O12 and Bi2.25Ca0.5Na1.25Nb3O12(m=3) are orthorhombic with Fmmm(No. 69) space group and the unit-cell parameters a=5.4473(7) Å, b=5.4770(3) Å, c=32.722(6) Å and a=5.4574(7) Å, b=5.4884 (3) Å, c=32.711(6) Å, respectively. The structure of Bi2CaNa2Nb4O15(m=4) was found to be orthorhombic with parameters a=5.4584(8) Å, b=5.4833(3) Å, c=40.534(1) Å and was refined in the space group A21am (No. 36).

scholarly journals Two Compounds of 1-((4-Bromothiophen-2-Yl)Methylene)-2-(Perfluorophenyl)Hydrazine, and 1-((4-Bromo-5-Methylthiophen-2-Yl)Methylene)-2-(Perfluorophenyl)Hydrazine and They Crystal, Molecular and Electronic Properties

2021 ◽  
Author(s):  
Július Sivý ◽  
Dušan Bortňák ◽  
Daniel Végh ◽  
Erik Rakovský
Keyword(s):  
Single Crystal ◽  
Crystal Structures ◽  
Solid Phase ◽  
Diffraction Method ◽  
Monoclinic Space Group ◽  
Boat Conformation ◽  
Compound I ◽  
Space Group ◽  
Centrosymmetric Space Group ◽  
Compound Ii

The crystals, C11H4BrF5N2S, (I), 1-((4-bromothiophen-2-yl)methylene)-2-(perfluorophenyl)hydrazine and C12H6BrF5N2S, (II), 1-((4-bromo-5-methylthiophen-2-yl)methylene)-2-(perfluorophenyl)hydrazine are molecules with two rings and hydrazone part like a centre of the molecule. The compounds have been synthesized and characterized by elemental, spectroscopic (1H-NMR) analysis. The crystal structures of the solid phase were determined by single crystal X-ray diffraction method. They crystallize in the monoclinic space group with Z = 4 and Z = 2 molecules per unit-cell. The compound (I) crystallizes as a racemate in the centrosymmetric space group and the compound (II) crystallizes as a non-racemate in the non-centrosymmetric space group. The “absolute configuration and conformation for bond values” were derived from the anomalous dispersion (ad) for (II). The crystal structures are revealed diverse non-covalent interactions such as intra- and interhydrogen bonding, π-ring···π-ring, C-H···π-ring and they were investigated. The expected stereochemistry of hydrazones atoms C7, N2 and N1 were confirmed for (I) and (II). The hole molecule of the (I), and (II) possesses “a boat conformation” like a 6-membered ring. The results of the single crystal studies are reproduced with the help of Hirshfeld surface study and Gaussian software.

Crystal data for synthetic K2Mg(CO3)2

1983 ◽  
Vol 16 (1) ◽  
pp. 143-143 ◽  
Author(s):  
B. Simons ◽  
S. K. Sharma
Keyword(s):  
Powder Diffraction ◽  
Diffraction Method ◽  
Magnesium Carbonate ◽  
Crystal Data ◽  
Significant Component ◽  
Natural Mineral ◽  
Space Group ◽  
Cell Parameters

Dipotassium magnesium carbonate, K2Mg(CO3)2, was crystallized at 573 K and 0.025 GPa in a cold-seal hydrothermal vessel with CO2 as pressure-transmitting medium. Cell parameters [a = 5.1543(5); c = 17.307(2) Å] were determined by the powder diffraction method. V = 398.2(2) Å3, Z = 3, Dx = 2.784 g cm−3, Cu Kα. Crystalline K2Mg(CO3)2 is isostructural either to buetschliite, K2Ca(CO3)2, with space group R{\bar 3}2/m or eitelite, Na2Mg(CO3)2, with space group R{\bar 3}. K2Mg(CO3)2 may be present as a significant component in natural buetschliite as well as in eitelite, if not present as a natural mineral itself. The JCPDS Diffraction File No. for K2Mg(CO3)2 is 33-1495.

scholarly journals Crystal structures and Hirshfeld surface analyses of bis(4,5-dihydrofuran-2-yl)dimethylsilane and (4,5-dihydrofuran-2-yl)(methyl)diphenylsilane

2022 ◽  
Vol 78 (1) ◽  
Author(s):  
Annika Schmidt ◽  
Anna Krupp ◽  
Eva Rebecca Barth ◽  
Carsten Strohmann
Keyword(s):  
Crystal Structures ◽  
Building Blocks ◽  
Hirshfeld Surface ◽  
Polymeric Chain ◽  
Triclinic Crystal System ◽  
Space Group ◽  
Axis Direction ◽  
Crystal System ◽  
Hirshfeld Surfaces ◽  
Interconnected Structure

The title compounds, C10H16O2Si (1) and C17H18OSi (2), are classified as dihydrofurylsilanes, which show great potential as building blocks for various functionalized silanes. They both crystallize in the space group P\overline{1} in the triclinic crystal system. Analyses of the Hirshfeld surfaces show packing-determining interactions for both compounds, resulting in a polymeric chain along the [011] for silane 1 and a layered-interconnected structure along the b-axis direction for silane 2.

scholarly journals Structure, Infrared and Raman spectroscopic studies of new AII(SbV0.50CrIII0.50)(PO4)2 (A = Ba, Sr, Pb) yavapaiite phases

2020 ◽  
Vol 10 (8) ◽  
pp. 734
Author(s):  
Hajar Bellefqih ◽  
Rachid Fakhreddine ◽  
Rachid Tigha ◽  
Abderrahim Aatiq
Keyword(s):  
Diffraction Method ◽  
Rietveld Analysis ◽  
Spectroscopic Studies ◽  
Conventional Solid State Reaction ◽  
Space Group ◽  
X Ray ◽  
Cell Parameters ◽  
Raman Spectroscopic ◽  
Air Atmosphere ◽  
Monoclinic Cell

<p class="Mabstract">Three new A<sup>II</sup>(Sb<sub>0.5</sub>Cr<sub>0.5</sub>)(PO<sub>4</sub>)<sub>2</sub> (A<sup>II</sup> = Ba, Sr, Pb) yavapaiite phases, abbreviated as [ASbCr], have been successfully synthesized by a conventional solid-state reaction in air atmosphere. Their crystal structures have been investigated by Rietveld analysis from the X-ray powder diffraction method. Results show that Ba(Sb<sub>0.5</sub>Cr<sub>0.5</sub>)(PO<sub>4</sub>)<sub>2</sub> crystallizes in monoclinic <em>C</em>2<em>/m</em> space group (Z = 2) with cell parameters a = 8.140(1) Å; b = 5.175(1) Å; c = 7.802(1) Å and β = 94.387(1)°. Structures of A<sup>II</sup>(Sb<sub>0.5</sub>Cr<sub>0.5</sub>)(PO<sub>4</sub>)<sub>2</sub> (A<sup>II </sup>= Sr, Pb) compounds are comparable, and both crystallize in a distorted yavapaiite structure with <em>C</em>2<em>/c</em> space group (Z = 4). Obtained monoclinic cell parameters are: a = 16.5038(2) Å; b = 5.1632(1) Å; c = 8.0410(1) Å; β = 115.85(1) for [SrSbCr] and a = 16.684(2) Å; b = 5.156(1) Å c = 8.115(1) Å; β = 115.35(1)° for [PbSbCr]. Infrared and Raman spectroscopic study was undertaken to provide information about vibrations bonds within the studied yavapaiite materials.</p>

scholarly journals Synthesis, Crystal Structures, Thermal and Antimicrobial Properties of Mn(II) Complexes of 1,10-Phenanthroline With Some Co-Ligands

2018 ◽  
Vol 10 (4) ◽  
pp. 155
Author(s):  
Donatus Bekindaka Eni ◽  
Divine Mbom Yufanyi ◽  
Che Dieudonne Tabong ◽  
Rajamony Jagan ◽  
Moise Ondoh Agwaraa
Keyword(s):  
Magnetic Moments ◽  
Antimicrobial Properties ◽  
Diffusion Method ◽  
Orthorhombic Crystal ◽  
Monoclinic Crystal ◽  
Space Group ◽  
Crystal System ◽  
Antibacterial And Antifungal Activities ◽  
Antibacterial And Antifungal

The complexes of Manganese(II) with 1,10-phenanthroline using the nitrate, thiocyanate and dicyanamide as co-ligands have been synthesized and characterized by elemental analysis, infrared spectroscopy, thermal analysis and room temperature magnetic susceptibility measurements. The magnetic moments of the complexes are consistent with high spin (d5) octahedral geometry. Single-crystal X-ray analysis confirmed the complexes to be [Mn(Phen)2(NO3)2] (1), [Mn(Phen)2(N3)2)] (2), and [Mn(Phen)2(dca)2)] (3). Complexes 1 and 2 crystallize in an orthorhombic crystal system with space group Pbcn while complex 3 crystallizes in the monoclinic crystal system with space group P21/c. The complexes have been screened for in vitro antibacterial and antifungal activities by the disc diffusion method. The minimum inhibitory concentration values indicate that the complexes showed greater activity against the fungi strains tested compared to that of the reference antifungal.

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