Information card for entry 4507239

Structure parameters

• Common name: benzimidazole phase βetha
• 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: 9.4697 ± 0.0015 Å
• b: 15.511 ± 0.003 Å
• c: 7.2413 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1063.6 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Ambient diffracton pressure: 1920000 kPa
• Number of distinct elements: 3
• 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: 0.0564
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.0959
• Weighted residual factors for all reflections included in the refinement: 0.0997
• Goodness-of-fit parameter for all reflections included in the refinement: 1.274
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No