Information card for entry 4500434

Structure parameters

• Common name: acetanilide
• Formula: C8 H9 N O
• Calculated formula: C8 H9 N O
• Title of publication: Transferability of Multipole Charge Density Parameters for Supramolecular Synthons: A New Tool for Quantitative Crystal Engineering
• Authors of publication: Hathwar, Venkatesha R.; Thakur, Tejender S.; Row, Tayur N. Guru; Desiraju, Gautam R.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 2
• Pages of publication: 616
• a: 9.371 ± 0.0009 Å
• b: 7.7868 ± 0.0008 Å
• c: 19.53 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1425.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.067
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for all reflections included in the refinement: 0.042
• RFsqd: 0.028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.314
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No