Information card for entry 8107163

Structure parameters

• Formula: C8 H7 N3 O
• Calculated formula: C8 H7 N3 O
• SMILES: C(=O)(c1[nH]c2c(cccc2)n1)N
• Title of publication: The crystal structure of 1H-benzimidazole-2-carboxamide, C8H7N3O
• Authors of publication: Ma, Hang; Tian, Qiang; Wan, Banglong
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2022
• Journal volume: 237
• Journal issue: 4
• Pages of publication: 599 - 600
• a: 9.9071 ± 0.0014 Å
• b: 11.195 ± 0.0019 Å
• c: 13.315 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1476.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0425
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1034
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: Synchrotron
• Diffraction radiation X-ray symbol: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No