Information card for entry 4507234

Structure parameters

• Common name: benzimidazole phase αlpha
• Chemical name: 1,3-benzodiazole
• Formula: C7 H6 N2
• Calculated formula: C7 H6 N2
• SMILES: [nH]1cnc2ccccc12
• Title of publication: Hydrogen Bonds NH···N in Compressed Benzimidazole Polymorphs
• Authors of publication: Zieliński, Witold; Katrusiak, Andrzej
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 2
• Pages of publication: 696
• a: 13.098 ± 0.015 Å
• b: 6.765 ± 0.008 Å
• c: 6.963 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 617 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Ambient diffracton pressure: 230000 kPa
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1714
• Residual factor for significantly intense reflections: 0.1108
• Weighted residual factors for significantly intense reflections: 0.2451
• Weighted residual factors for all reflections included in the refinement: 0.2758
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No