Information card for entry 4504817

Structure parameters

• Chemical name: (3-chloro-phenylacetonitrile oxime)2, 1,4-di[(1-imidazolyl)methyl]benzene
• Formula: C30 H24 Cl2 N8 O2
• Calculated formula: C30 H24 Cl2 N8 O2
• SMILES: c1n(Cc2ccc(cc2)Cn2cncc2)cnc1.c1(cc(Cl)ccc1)C(=N\O)\C#N.c1(cc(ccc1)Cl)/C(=N/O)C#N
• Title of publication: Cyanophenyloximes: Reliable and Versatile Tools for Hydrogen-Bond Directed Supramolecular Synthesis of Cocrystals
• Authors of publication: Aakeröy, Christer B.; Salmon, Debra J.; Smith, Michelle M.; Desper, John
• Journal of publication: Crystal Growth & Design
• Year of publication: 2006
• Journal volume: 6
• Journal issue: 4
• Pages of publication: 1033
• a: 5.9 ± 0.001 Å
• b: 7.2231 ± 0.0012 Å
• c: 17.088 ± 0.003 Å
• α: 86.114 ± 0.003°
• β: 89.633 ± 0.004°
• γ: 73.472 ± 0.003°
• Cell volume: 696.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0527
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1135
• Weighted residual factors for all reflections included in the refinement: 0.1183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No