Information card for entry 2005499

Structure parameters

• Chemical name: 1,1'-di(2-propanone)-2,2'-biimidazole
• Formula: C6 H7 N2 O
• Calculated formula: C12 H14 N4 O2
• SMILES: CC(=O)Cn1ccnc1c1nccn1CC(=O)C
• 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: 8.1649 ± 0.0009 Å
• b: 8.6999 ± 0.0013 Å
• c: 8.9848 ± 0.0011 Å
• α: 90°
• β: 110.744 ± 0.009°
• γ: 90°
• Cell volume: 596.85 ± 0.14 ų
• Cell temperature: 288 ± 2 K
• Ambient diffraction temperature: 288 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0521
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for all reflections: 0.1401
• Weighted residual factors for significantly intense reflections: 0.133
• Goodness-of-fit parameter for all reflections: 1.146
• Goodness-of-fit parameter for significantly intense reflections: 1.2
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No