Information card for entry 7201693

Structure parameters

• Formula: C16 H15 N O3
• Calculated formula: C16 H15 N O3
• SMILES: O=N(=O)c1ccc(cc1)/C=C/c1cc(c(OC)cc1)C
• Title of publication: Polymorphism in 3-methyl-4-methoxy-4′-nitrostilbene (MMONS), a highly active NLO material
• Authors of publication: Munshi, Parthapratim; Skelton, Brian W.; McKinnon, Joshua J.; Spackman, Mark A.
• Journal of publication: CrystEngComm
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 2
• Pages of publication: 197
• a: 7.2691 ± 0.0005 Å
• b: 14.0308 ± 0.0012 Å
• c: 26.229 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2675.1 ± 0.4 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: 0.1045
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1045
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No