The chemistry of aliphatic unconjugated nitramines. II. Intramolecular properties and crystal packing

1969 ◽  
Vol 22 (12) ◽  
pp. 2505 ◽  
Author(s):  
J Stals
Keyword(s):  
Hydrogen Bonding ◽  
Crystal Packing ◽  
Dipole Moments ◽  
Molecular Crystals ◽  
Bond Orders ◽  
Bond Energies ◽  
Electric Dipole Moments ◽  
Charge Distributions ◽  
Hydrogen Bonding Interactions ◽  
Vb Structures

The VESCF(BJ)-MO electric dipole moments, molecular ionization potentials, electronic bond energies, charge distributions, and bond orders for nitramide, N-methylnitramine, and s- and as-N,N- dimethylnitramines are reported. The packing of nitramide, RDX, and HNX in their molecular crystals is rationalized in terms of electrostatic and hydrogen-bonding interactions. Simple VB structures do not readily predict their calculated MO charge distributions and bond orders.

Study on Novel Structure of Praseodymium Complex, C5H13O11Pr

2013 ◽  
Vol 834-836 ◽  
pp. 515-518
Author(s):  
Hai Xing Liu ◽  
Qing Liu ◽  
Ting Ting Huang ◽  
Yang Xu ◽  
Lin Tong Wang ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Single Crystal ◽  
Hydrothermal Reaction ◽  
Crystal Packing ◽  
X Ray Diffraction ◽  
X Ray ◽  
Hydrogen Bonding Interactions ◽  
Novel Structure ◽  
Praseodymium Complex

A novel praseodymium complex C5H13O11Pr has been synthesized from hydrothermal reaction and the crystal structure has been determined by means of single-crystal X-ray diffraction. The Pr1 atom is nine coordinated by nine O atoms. The crystal packing is stabilized by O-H...O hydrogen bonding interactions.

scholarly journals Bis{S-benzyl 3-[(phenyl)(pyridin-2-yl)methylidene]dithiocarbazato}zinc acetonitrile monosolvate

2012 ◽  
Vol 68 (4) ◽  
pp. m390-m391 ◽  
Author(s):  
Thahira B. S. A. Ravoof ◽  
Siti Aminah Omar ◽  
Mohamed Ibrahim Mohamed Tahir ◽  
Karen A. Crouse
Keyword(s):  
Hydrogen Bonding ◽  
Schiff Base ◽  
Dihedral Angle ◽  
Title Compound ◽  
Crystal Packing ◽  
Chelating Ligands ◽  
Hydrogen Bonding Interactions ◽  
Octahedral Environment ◽  
Distorted Octahedral ◽  
The Mean

In the title compound, [Zn(C20H16N3S2)2]·CH3CN, two different Schiff base moieties coordinate to the central ZnIIion as tridentateN,N′,S-chelating ligands, creating a distorted octahedral environment [the smallest angle being 73.24 (6)° and the widest angle being 155.73 (7)°], with the two S atoms incispositions. The dihedral angle between the mean planes of the two coordinating ligands is 83.65 (5)°. The crystal packing is consolidated by weak C—H...N hydrogen-bonding interactions.

scholarly journals (η6-Benzene)(carbonato-κ2O,O′)[dicyclohexyl(naphthalen-1-ylmethyl)phosphane-κP]ruthenium(II) chloroform trisolvate

2014 ◽  
Vol 70 (7) ◽  
pp. m272-m273
Author(s):  
Saravanan Gowrisankar ◽  
Helfried Neumann ◽  
Anke Spannenberg ◽  
Matthias Beller
Keyword(s):  
Hydrogen Bonding ◽  
Metal Complex ◽  
Room Temperature ◽  
Crystal Packing ◽  
The Other ◽  
Asymmetric Unit ◽  
Carbonate Group ◽  
Acta Cryst ◽  
Hydrogen Bonding Interactions ◽  
Solvent Molecules

The title compound, [Ru(CO3)(η6-C6H6){(C6H11)2P(CH2C10H7)}]·3CHCl3, was synthesized by carbonation of [RuCl2(η6-C6H6){(C6H11)2P(CH2C10H7)}] with NaHCO3in methanol at room temperature. The RuIIatom is surrounded by a benzene ligand, a chelating carbonate group and a phosphane ligand in a piano-stool configuration. The crystal packing is consolidated by C—H...O and C—H...Cl hydrogen-bonding interactions between adjacent metal complexes and between the complexes and the solvent molecules. The asymmetric unit contains one metal complex and three chloroform solvent molecules of which only one was modelled. The estimated diffraction contributions of the other two strongly disordered chloroform solvent molecules were substracted from the observed diffraction data using the SQUEEZE procedure inPLATON[Spek (2009).Acta Cryst.D65, 148–155].

scholarly journals Di-μ-oxido-bis({2,2′-[ethane-1,2-diylbis(nitrilomethanylylidene)]diphenolato}titanium(IV)) chloroform disolvate

2013 ◽  
Vol 69 (11) ◽  
pp. m626-m627 ◽  
Author(s):  
Kirill V. Zaitsev ◽  
Sergey S. Karlov ◽  
Galina S. Zaitseva ◽  
Elmira Kh. Lermontova ◽  
Andrei V. Churakov
Keyword(s):  
Hydrogen Bonding ◽  
Dihedral Angle ◽  
Title Compound ◽  
Crystal Packing ◽  
Complex Molecules ◽  
Coordination Environment ◽  
Hydrogen Bonding Interactions ◽  
Distorted Octahedral ◽  
Solvent Molecules

In the title compound, [Ti2(C16H14N2O2)2O2]·2CHCl3, the TiIVatom in the centrosymmetric complex has a distorted octahedral N2O4coordination environment and is linkedviatwo μ2-oxido bridges into a dinuclear centrosymmetric complex, with a Ti...Ti separation of 2.7794 (8) Å. In the salen (N,N′-ethylenebis(salicylimine)) ligand, the two salicylimine units make a dihedral angle of 45.31 (5)°. The complex molecules are stacked parallel to [100], forming channels in which the solvent chloroform molecules are located. C—H...O hydrogen-bonding interactions between the complex molecules and the solvent molecules consolidate the crystal packing.

scholarly journals Crystal structure of bis(2-{[(pyridin-2-yl)methylidene]amino}benzoato-κ3N,N′,O)cobalt(II)N,N-dimethylformamide sesquisolvate

2014 ◽  
Vol 70 (10) ◽  
pp. 164-166 ◽  
Author(s):  
Elena A. Buvaylo ◽  
Vladimir N. Kokozay ◽  
Olga Yu. Vassilyeva ◽  
Brian W. Skelton
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Schiff Base ◽  
Coordination Sphere ◽  
Anthranilic Acid ◽  
Crystal Packing ◽  
Schiff Base Ligands ◽  
Complex Molecules ◽  
Hydrogen Bonding Interactions ◽  
Solvent Molecules

The title compound, [Co(C13H9N2O2)2]·1.5C3H7NO, is formed as a neutral CoIIcomplex with dimethylformamide (DMF) solvent molecules. The CoIIatom has a distorted O2N4octahedral coordination sphere defined by two tridentate anionic Schiff base ligands with the O atoms beingcis. The coordination sphere around the CoIIatom is geometrically different from that reported for the co-crystal [Co(C13H9N2O2)2]·AA·H2O (AA is anthranilic acid). One of the DMF solvent molecules was modelled as being disordered about a crystallographic inversion centre with half-occupancy. The crystal structure is made up from alternating layers of complex molecules and DMF molecules parallel to (010). C—H...O hydrogen-bonding interactions between the complex molecules and the solvent molecules consolidate the crystal packing.

scholarly journals catena-Poly[[diaqua(1,10-phenanthroline-κ2N,N′)nickel(II)]-μ-1H-benzimidazole-5,6-dicarboxylato-κ2N3:O6]

2009 ◽  
Vol 65 (6) ◽  
pp. m701-m701 ◽  
Author(s):  
Wen-Dong Song ◽  
Hao Wang ◽  
Shi-Wei Hu ◽  
Pei-Wen Qin ◽  
Shi-Jie Li
Keyword(s):  
Hydrogen Bonding ◽  
Crystal Packing ◽  
Title Complex ◽  
Water Molecules ◽  
Zigzag Chain ◽  
Intermolecular Hydrogen Bonding ◽  
Hydrogen Bonding Interactions ◽  
Phenanthroline Ligand

In the title complex, [Ni(C9H4N2O4)(C12H8N2)(H2O)2]n, the NiIIatom is hexacoordinated by one N and one O atom from two different 1H-benzimidazole-5,6-dicarboxylate ligands, two N atoms from one 1,10-phenanthroline ligand and two water molecules. The flexible 1H-benzimidazole-5,6-dicarboxylate ligands link the NiIIcentres, forming an infinite zigzag chain parallel to [001]. The crystal packing is governed by intermolecular hydrogen-bonding interactions of the O—H...O, N—H...O and C—H...O types.

scholarly journals (η5-Cyclopentadienyl)(η6-mesitylamine)ruthenium(II) hexafluoridophosphate

2009 ◽  
Vol 65 (6) ◽  
pp. m631-m631
Author(s):  
Eva Becker ◽  
Karl Kirchner ◽  
Kurt Mereiter
Keyword(s):  
Hydrogen Bonding ◽  
Least Squares ◽  
Benzene Ring ◽  
Title Compound ◽  
Crystal Packing ◽  
Amino Group ◽  
Electronic Effects ◽  
Sandwich Complex ◽  
Hydrogen Bonding Interactions

The title compound, [Ru(η5-C5H5){η6-C6H2(CH3)3NH2}]PF6, contains a sandwich complex with a mesitylamine unit which is significantly non-planar at theipso-carbon of the amino group due to repulsive electronic effects with Ru. Theipso-carbon deviates by 0.107 (3) Å from the least-squares plane of the remaining five benzene ring atoms, which show an r.m.s. deviation of 0.005 Å. N—H...F hydrogen-bonding interactions help to consolidate the crystal packing.

scholarly journals 6-Methyluracil: a redetermination of polymorph (II)

IUCrData ◽  
2019 ◽  
Vol 4 (6) ◽  
Author(s):  
Gustavo Portalone
Keyword(s):  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Canonical Form ◽  
Crystal Packing ◽  
Geometric Parameters ◽  
Monoclinic Space Group ◽  
Canonical Forms ◽  
Acta Cryst ◽  
Space Group ◽  
Hydrogen Bonding Interactions

6-Methyluracil, C5H6N2O2, exists in two crystalline phases: form (I), monoclinic, space group P21/c [Reck et al. (1988). Acta Cryst. A44, 417–421] and form (II), monoclinic, space group C2/c [Leonidov et al. (1993). Russ. J. Phys. Chem. 67, 2220–2223]. The structure of polymorph (II) has been redetermined providing a significant increase in the precision of the derived geometric parameters. In the crystal, molecules form ribbons approximately running parallel to the c-axis direction through N—H...O hydrogen bonds. The radical differences observed between the crystal packing of the two polymorphs may be responsible in form (II) for an increase in the contribution of the polar canonical forms C—(O−)=N—H+ relative to the neutral canonical form C(=O)—N—H induced by hydrogen-bonding interactions.

(−)-Menthyl (S P,R S)-(2-p-tolylsulfinylethyl)phenylphosphinate

2006 ◽  
Vol 62 (4) ◽  
pp. o1248-o1249
Author(s):  
Piotr W. Osiński ◽  
Jakub Saadi ◽  
Stefan Ricken ◽  
Markus Schürmann ◽  
Hans Preut ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Title Compound ◽  
Crystal Packing ◽  
Compound C ◽  
Hydrogen Bonding Interactions ◽  
Stereogenic Centers

The title compound, C25H35O3PS, is a chiral phosphinate containing five stereogenic centers, one at the P atom, one at the S atom and three in the (−)-menthyl group. The crystal packing reveals that molecules are linked into chains along the a axis by intermolecular C—H...O hydrogen-bonding interactions.

Study on a Structure of 2,6-pyridine-dicarboxylic Acid Cobalt Calcium Hexahydrate

2013 ◽  
Vol 739 ◽  
pp. 30-33
Author(s):  
Hai Xing Liu ◽  
Jing Zhong Xiao ◽  
Huan Mei Guo ◽  
Qing Hua Zhang ◽  
Zhang Xue Yu ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Dicarboxylic Acid ◽  
Hydrothermal Reaction ◽  
Crystal Packing ◽  
X Ray Diffraction ◽  
X Ray ◽  
Hydrogen Bonding Interactions ◽  
Pyridinedicarboxylic Acid ◽  
Pyridine Dicarboxylic Acid

The complex C28H32CaCoN4O24has been synthesized from hydrothermal reaction and the crystal structure has been determined by means of single-crystal X-ray diffraction. The Co atom is six-coordinated by two N atoms, four O atoms from two 2,6-pyridinedicarboxylic acid. The Ca atom is eight-coordinated by two N atoms, six O atoms from two 2,6-pyridinedicarboxylic acid and two water molecular. The crystal packing is stabilized by O-H...O hydrogen bonding interactions.

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