Information card for entry 2240849

Structure parameters

• Common name: 2-Diazo-4,5-dicyanoimidazole
• Chemical name: 2-Diazoimidazole-4,5-dicarbonitrile
• Formula: C5 N6
• Calculated formula: C5 N6
• SMILES: n1c(nc(c1C#N)C#N)=N#N
• Title of publication: Crystal structure of 2-diazoimidazole-4,5-dicarbonitrile
• Authors of publication: Parrish, Damon A.; Kramer, Stephanie; Windler, G. Kenneth; Chavez, David E.; Leonard, Philip W.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 7
• Pages of publication: o491
• a: 8.0746 ± 0.0003 Å
• b: 8.0746 ± 0.0003 Å
• c: 16.7315 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 944.73 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 2
• Space group number: 154
• Hermann-Mauguin space group symbol: P 32 2 1
• Hall space group symbol: P 32 2"
• Residual factor for all reflections: 0.0213
• Residual factor for significantly intense reflections: 0.021
• Weighted residual factors for significantly intense reflections: 0.0574
• Weighted residual factors for all reflections included in the refinement: 0.0578
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes