Information card for entry 4501702

Structure parameters

• Common name: benzene
• Chemical name: benzene
• Formula: C6 H6
• Calculated formula: C6 H6
• SMILES: c1ccccc1
• Title of publication: Association CH···π and No van der Waals Contacts at the Lowest Limits of Crystalline Benzene I and II Stability Regions†
• Authors of publication: Katrusiak, Andrzej; Podsiadło, Marcin; Budzianowski, Armand
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 8
• Pages of publication: 3461
• a: 7.3801 ± 0.0015 Å
• b: 9.5154 ± 0.0019 Å
• c: 6.9029 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 484.75 ± 0.17 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Ambient diffracton pressure: 150000 kPa
• 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: 0.1352
• Residual factor for significantly intense reflections: 0.0852
• Weighted residual factors for significantly intense reflections: 0.2175
• Weighted residual factors for all reflections included in the refinement: 0.2547
• Goodness-of-fit parameter for all reflections included in the refinement: 1.214
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No