The Thermal Isomerization of Coordinated Thiocyanate in Crystalline trans-[Co(NH3)4(15NH3)SCN](N14CS)2

1993 ◽  
Vol 46 (4) ◽  
pp. 503 ◽  
Author(s):  
DA Buckingham ◽  
CR Clark ◽  
GF Liddell ◽  
J Simpson
Keyword(s):  
Crystal Structure ◽  
Aqueous Solution ◽  
Hydrogen Bonding ◽  
Solid State ◽  
Exchange Process ◽  
Thermal Isomerization ◽  
Asymmetric Unit ◽  
Open Structure ◽  
Solvent Cage ◽  
Intramolecular Exchange

Heating crystalline trans-[Co(NH3)4(15NH3)SCN](N14CS)2 in the dark at c. 60°C results in the following immediate products (partial formulae are shown): 39% trans-CoNCS2+ (without incorporation of ionic thiocyanate ), 31% cis-CoS14CN2+ and 30% cis-CoN14CS2+ (with incorporation of ionic thiocyanate ). A crystal structure of the unlabelled reactant [Co(NH3)5SCN](NCS)2 [a 14.001(5), b 14.176(5), c 14.774(5) Ǻ, β 117.12(3)°, P21/n, Z = 8, 2898 reflections with I > 2σ(I), R 3.85%, Rw 4.10%] identifies two independent cobalt(III) cations in the asymmetric unit, and a consideration of the four distinct lattice thiocyanates identifies one of these, S(4)C(4)N(4)-, as that most likely to be involved in replacing the originally coordinated SCN-; S(4) at Co(1), and N(4) at Co(2). Intramolecular (as distinct from intermolecular) isomerization of coordinated thiocyanate is suggested for the formation of trans-CoNCS2+. The solid-state incorporation of lattice N14CS- and S14CN- is compared to that found in aqueous solution where ion-paired N14CS- and S14CN- as well as H2O compete in a solvent-cage, intramolecular , exchange process. The structure of the coordination isomer [Co(NH3)5NCS]SO4.1.5H2O, containing the product CoNCS2+ cation [a 6.621(9), b 7.123(21), c 26.906(19) Ǻ, Pnma, Z = 4,524 reflections with I > 2σ(1), R 6.34%, Rw 7.67%], is reported. A reexamination of the crystal structure of [Co(NH3)5SCN]Cl2.H2O (ref. 1) suggests that hydrogen bonding to ammine ligands, rather than a more open structure or poorer positioning of lattice Cl-, is the reason for the non-incorporation of ionic Cl- on heating this material.

scholarly journals Crystal structure of 2-cyano-1-methylpyridinium tetrafluoroborate

2015 ◽  
Vol 71 (10) ◽  
pp. o697-o698 ◽  
Author(s):  
Francesca A. Vaccaro ◽  
Lynn V. Koplitz ◽  
Joel T. Mague
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Solid State ◽  
Three Dimensional ◽  
Asymmetric Unit ◽  
State Structure ◽  
Solid State Structure ◽  
Two Component

The asymmetric unit of the title salt, C7H7N2+·BF4−, comprises two independent but nearly identical formula units. The solid-state structure comprises corrugated layers of cations and anions, formed by C—H...F hydrogen bonding, that are approximately parallel to (010). Further C—H...F hydrogen bonding consolidates the three-dimensional architecture. The sample was refined as a two-component non-merohedral twin.

1,2-O-(Ethane-1,2-diyl)-α-D-glucofuranose. Crystal Structure, and the Stereochemistry of Related Bicyclic Acetal Analogues

1996 ◽  
Vol 49 (3) ◽  
pp. 299 ◽  
Author(s):  
AM Lebuis ◽  
DS Lee ◽  
AS Perlin
Keyword(s):  
Crystal Structure ◽  
Aqueous Solution ◽  
Hydrogen Bonding ◽  
Solid State ◽  
Intermolecular Hydrogen Bonding ◽  
Methyl Substituent ◽  
Spectroscopic Evidence

Crystalline 1,2-O-(ethane-1,2-diyl)-α-D- glucofuranose (9) is orthorhombic, P 21212, with a = 17.702(4), b = 8.892(2), c = 5.6400(9) Ǻ, Z = 4, R = 0.050, and Rw = 0.041. The conformation of the 1,4-dioxan ring in this bicyclic acetal is slightly distorted from 7C1, and that of the glucofuranose ring is intermediate between the 3E and 3T2 conformations. Extensive intermolecular hydrogen-bonding of exocyclic OH(5) and OH(6) dominates the solid state interactions. In aqueous solution, compound (9) retains close to the same stereochemical characteristics as in the crystal, including those of the exocyclic C(4)-C(5)-C(6) segment of the molecule, according to n.m.r. spectroscopic evidence. These findings provide support for the structures assigned to related bicyclic acetals (7) and (8), which differ from (9) in having a methyl substituent at C(8) on their 1,4-dioxan rings, notably in confirming that the configuration at C(8) is R in (7) and S in (8).

scholarly journals Crystal structure of 2-cyano-1-methylpyridinium perchlorate

2015 ◽  
Vol 71 (11) ◽  
pp. o852-o853
Author(s):  
Vu D. Nguyen ◽  
Cameron A. McCormick ◽  
Joel T. Mague ◽  
Lynn V. Koplitz
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Solid State ◽  
Three Dimensional ◽  
Asymmetric Unit ◽  
State Structure ◽  
Solid State Structure ◽  
Pyridinium Perchlorate

The asymmetric unit of the title salt, C7H7N2+·ClO4−, comprises two independent formula units. The solid-state structure comprises corrugated layers of cations and of anions, approximately parallel to (010). The supramolecular layers are stabilized and connected by C—H...O hydrogen bonding to consolidate a three-dimensional architecture. A close pyridinium–perchlorate N...O contact [2.867 (5) Å] is noted. The crystal was refined as an inversion twin.

2,4,6-Trimethylpyridine-3,5-dicarbonitrile

2006 ◽  
Vol 62 (7) ◽  
pp. o2765-o2767
Author(s):  
Hong-Li Wang ◽  
Bin Zhang ◽  
Yi Dai
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Title Compound ◽  
Asymmetric Unit ◽  
Compound C ◽  
Hydrogen Bonding Interactions

The title compound, C10H9N3, is essently planar, except for the methyl H atoms. The asymmetric unit consists of two molecules. In the crystal structure, weak intramolecular C—H...N hydrogen-bonding interactions occur, linking the molecules into chains propagating along the a axis.

3-n-Butyl-2-methoxy-1-benzothieno[3,2-d]pyrimidin-4(3H)-one

2006 ◽  
Vol 62 (4) ◽  
pp. o1319-o1320 ◽  
Author(s):  
Min-Hui Cao ◽  
Sheng-Zhen Xu ◽  
Yang-Gen Hu
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Benzene Ring ◽  
Title Compound ◽  
Thiophene Ring ◽  
Stacking Interactions ◽  
Asymmetric Unit ◽  
Compound C ◽  
Π Stacking ◽  
Independent Molecules

The title compound, C15H16N2O2S, contains a five-membered thiophene ring fused to a benzene ring and a substituted pyrimidinone ring. All three rings in each of the independent molecules of the asymmetric unit lie in approximately the same plane. The crystal structure is stabilized by intermolecular C—H...O hydrogen bonding and π–π stacking interactions.

scholarly journals Crystal structure of a trigonal polymorph of aquadioxidobis(pentane-2,4-dionato-κ2 O,O′)uranium(VI)

2022 ◽  
Vol 78 (1) ◽  
Author(s):  
Alejandro Hernandez ◽  
Indranil Chakraborty ◽  
Gabriela Ortega ◽  
Christopher J. Dares
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Water Molecule ◽  
Equatorial Plane ◽  
Title Compound ◽  
Uranium Atom ◽  
Intermolecular Hydrogen Bonding ◽  
Two Dimensional ◽  
Asymmetric Unit ◽  
Acta Cryst

The title compound, [UO2(acac)2(H2O)] consists of a uranyl(VI) unit ([O=U=O]2+) coordinated to two monoanionic acetylacetonate (acac, C5H7O2) ligands and one water molecule. The asymmetric unit includes a one-half of a uranium atom, one oxido ion, one-half of a water molecule and one acac ligand. The coordination about the uranium atom is distorted pentagonal–bipyramidal. The acac ligands and Ow atom comprise the equatorial plane, while the uranyl O atoms occupy the axial positions. Intermolecular hydrogen bonding between complexes results in the formation of two-dimensional hexagonal void channels along the c-axis direction with a diameter of 6.7 Å. The monoclinic (P21/c space group) polymorph was reported by Alcock & Flanders [(1987). Acta Cryst. C43, 1480–1483].

scholarly journals Crystal structure of sodium dihydrogen arsenate

2017 ◽  
Vol 73 (10) ◽  
pp. 1520-1522 ◽  
Author(s):  
Joseph Ring ◽  
Lorenz Lindenthal ◽  
Matthias Weil ◽  
Berthold Stöger
Keyword(s):  
Crystal Structure ◽  
Aqueous Solution ◽  
Asymmetric Unit ◽  
Arsenic Acid ◽  
Distorted Octahedral Coordination ◽  
Sodium Cations ◽  
Distorted Octahedral ◽  
Coordination Spheres ◽  
Partial Neutralization ◽  
Sodium Dihydrogen

Single crystals of the title compound, Na(H2AsO4), were obtained by partial neutralization of arsenic acid with sodium hydroxide in aqueous solution. The crystal structure of Na(H2AsO4) is isotypic with the phosphate analogue and the asymmetric unit consists of two sodium cations and two tetrahedral H2AsO4−anions. Each of the sodium cations is surrounded by six O atoms of five H2AsO4−groups, defining distorted octahedral coordination spheres. In the extended structure, the sodium cations and dihydrogen arsenate anions are arranged in the form of layers lying parallel to (010). Strong hydrogen bonds [range of O...O distances 2.500 (3)–2.643 (3) Å] between adjacent H2AsO4−anions are observed within and perpendicular to the layers. The isotypic structure of Na(H2PO4) is comparatively discussed.

scholarly journals 2-Chloro-N-(2,4-dichlorophenyl)acetamide

2009 ◽  
Vol 65 (6) ◽  
pp. o1367-o1367
Author(s):  
B. Thimme Gowda ◽  
Sabine Foro ◽  
Hiromitsu Terao ◽  
Hartmut Fuess
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Title Compound ◽  
Independent Molecule ◽  
Asymmetric Unit ◽  
Compound C ◽  
Supramolecular Chains

The structure of the title compound, C8H6Cl3NO, contains two molecules in the asymmetric unit. In each independent molecule, the conformation of the N—H bond is almostsynto theortho-chloro substituent and the conformation of the C=O bond isantito the N—H bond. The molecules in the crystal structure are linked into supramolecular chains through N—H...O hydrogen bonding along theaaxis.

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