Information card for entry 2018335

Structure parameters

• Chemical name: (3a<i>RS</i>,7a<i>RS</i>)-1,3-dinitroso-2,3,3a,4,5,6,7,7a- octahydro-1<i>H</i>-benzimidazole
• Formula: C7 H12 N4 O2
• Calculated formula: C7 H12 N4 O2
• Title of publication: The disordered molecular structure of (3a<i>RS</i>,7a<i>RS</i>)-1,3-dinitrosooctahydro-1<i>H</i>-benzimidazole
• Authors of publication: Rivera, Augusto; Quiroga, Diego; Ríos-Motta, Jaime; Fejfarová, Karla; Dušek, Michal
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o505 - o508
• a: 10.8128 ± 0.0008 Å
• b: 8.4293 ± 0.0004 Å
• c: 10.9321 ± 0.0009 Å
• α: 90°
• β: 118.192 ± 0.008°
• γ: 90°
• Cell volume: 878.2 ± 0.12 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0475
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1103
• Weighted residual factors for all reflections included in the refinement: 0.1147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.92
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No