Information card for entry 7238223

Structure parameters

• Common name: benzene
• Chemical name: benzene
• Formula: C6 H6
• Calculated formula: C6 H6
• Title of publication: Directing role of functional groups in selective generation of C‒H⋯π interactions: In situ cryo-crystallographic studies on benzyl derivatives
• Authors of publication: Nayak, Susanta K.; Sathishkumar, Ranganathan; Row, T. N. Guru
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 10
• Pages of publication: 3112
• a: 6.914 ± 0.002 Å
• b: 7.476 ± 0.003 Å
• c: 9.563 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 494.3 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1197
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.0991
• Weighted residual factors for all reflections included in the refinement: 0.1159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No