Information card for entry 4503627

Structure parameters

• Formula: C8 H9 N O2
• Calculated formula: C8 H9 N O2
• SMILES: OCC(=O)Nc1ccccc1
• Title of publication: Polymorphism of a Simple Organic Amide
• Authors of publication: Hauser, Melanie R.; Zhakarov, Lev; Doxsee, Kenneth M.; Li, Tonglei
• Journal of publication: Crystal Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 12
• Pages of publication: 4428
• a: 5.7611 ± 0.0003 Å
• b: 12.2633 ± 0.0006 Å
• c: 10.3091 ± 0.0005 Å
• α: 90°
• β: 94.475 ± 0.001°
• γ: 90°
• Cell volume: 726.12 ± 0.06 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0401
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No