Information card for entry 2005500

Structure parameters

• Chemical name: 1,1'-di(cyanomethyl)-2,2'-biimidazole
• Formula: C5 H4 N3
• Calculated formula: C10 H8 N6
• SMILES: N#CCn1ccnc1c1nccn1CC#N
• Title of publication: 1,1'-Diketone and 1,1'-Dinitrile Derivatives of 2,2'-Biimidazole
• Authors of publication: Secondo, P. M.; Barnett, W. M.; Collier, H. L.; Baughman, R. G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 10
• Pages of publication: 2636 - 2638
• a: 7.1044 ± 0.0009 Å
• b: 5.259 ± 0.0005 Å
• c: 13.421 ± 0.002 Å
• α: 90°
• β: 99.646 ± 0.01°
• γ: 90°
• Cell volume: 494.35 ± 0.11 ų
• Cell temperature: 288 ± 2 K
• Ambient diffraction temperature: 288 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for all reflections: 0.1034
• Weighted residual factors for significantly intense reflections: 0.0972
• Goodness-of-fit parameter for all reflections: 1.058
• Goodness-of-fit parameter for significantly intense reflections: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No