Information card for entry 7200431

Structure parameters

• Common name: beta-Nitrostyrene
• Chemical name: β-Nitrostyrene
• Formula: C8 H7 N O2
• Calculated formula: C8 H7 N O2
• Title of publication: Crystalline-state conformational change of β-nitrostyrenes and its freezing at low temperature
• Authors of publication: Harada, Jun; Harakawa, Mayuko; Ogawa, Keiichiro
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 4
• Pages of publication: 638
• a: 8.0602 ± 0.0007 Å
• b: 5.7898 ± 0.0005 Å
• c: 18.0494 ± 0.0015 Å
• α: 90°
• β: 114.606 ± 0.002°
• γ: 90°
• Cell volume: 765.82 ± 0.11 ų
• Cell temperature: 300 K
• Ambient diffraction temperature: 300 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.093
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1349
• Weighted residual factors for all reflections included in the refinement: 0.1624
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No