Information card for entry 4505806

Structure parameters

• Formula: C16 H12 N2 O3
• Calculated formula: C16 H12 N2 O3
• Title of publication: Preparation and Structural Evaluation of the Conformational Polymorphs of α-[(4-Methoxyphenyl)methylene]-4-nitrobenzeneacetonitrile
• Authors of publication: Vrcelj, Ranko M.; Shepherd, Evelyn E. A.; Yoon, Choon-Sup; Sherwood, John N.; Kennedy, Alan R.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2002
• Journal volume: 2
• Journal issue: 6
• Pages of publication: 609
• a: 3.814 ± 0.001 Å
• b: 12.371 ± 0.003 Å
• c: 28.132 ± 0.005 Å
• α: 90°
• β: 91.5 ± 0.02°
• γ: 90°
• Cell volume: 1326.9 ± 0.5 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.0731
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for all reflections: 0.1051
• Weighted residual factors for significantly intense reflections: 0.0982
• Goodness-of-fit parameter for significantly intense reflections: 1.234
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No