Information card for entry 2209986

Structure parameters

• Chemical name: (R,R)-Perhydrobenzimidazolium-2-carboxylate
• Formula: C8 H14 N2 O2
• Calculated formula: C8 H14 N2 O2
• SMILES: [O-]C(=O)[C@@H]1[NH2+][C@H]2[C@H](N1)CCCC2
• Title of publication: (2<i>S</i>,3a<i>R</i>,7a<i>R</i>)-Perhydro-1<i>H</i>-1,3-benzimidazol-1-ium-2-carboxylate
• Authors of publication: Biskupska, Inga; Jaruta, Katarzyna; Gdaniec, Maria
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o3434 - o3436
• a: 5.6176 ± 0.0004 Å
• b: 9.1414 ± 0.0005 Å
• c: 16.1195 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 827.78 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0295
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0704
• Weighted residual factors for all reflections included in the refinement: 0.0707
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes