Information card for entry 2015025

Structure parameters

• Chemical name: 2,2'-Dimethyl-4,5'-dinitro-1H,3'H-1,4'-biimidazole monohydrate
• Formula: C8 H10 N6 O5
• Calculated formula: C8 H10 N6 O5
• SMILES: c1(C)n(c2c(nc(C)[nH]2)N(=O)=O)cc(n1)N(=O)=O.O
• Title of publication: 2,2'-Dimethyl-4,5'-dinitro-1<i>H</i>,3'<i>H</i>-1,4'-biimidazole monohydrate
• Authors of publication: Kubicki, Maciej
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o512 - o514
• a: 6.5951 ± 0.0008 Å
• b: 13.492 ± 0.0013 Å
• c: 7.2032 ± 0.0009 Å
• α: 90°
• β: 113.084 ± 0.012°
• γ: 90°
• Cell volume: 589.63 ± 0.13 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0617
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.045
• Weighted residual factors for all reflections included in the refinement: 0.0492
• Goodness-of-fit parameter for all reflections included in the refinement: 0.835
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No