Information card for entry 2100349

Structure parameters

• Common name: benzene
• Chemical name: benzene
• Formula: C6 H6
• Calculated formula: C6 H6
• SMILES: c1ccccc1
• Title of publication: Pressure-frozen benzene I revisited
• Authors of publication: Budzianowski, Armand; Katrusiak, Andrzej
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: 94 - 101
• a: 7.221 ± 0.004 Å
• b: 9.05 ± 0.02 Å
• c: 6.59 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 430.7 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 2
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1754
• Residual factor for significantly intense reflections: 0.1418
• Weighted residual factors for significantly intense reflections: 0.2351
• Weighted residual factors for all reflections included in the refinement: 0.2476
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No