Information card for entry 7203970

Structure parameters

• Formula: C12 H10 N2 O3
• Calculated formula: C12 H10 N2 O3
• SMILES: O(c1ccc(N)cc1)c1ccc(N(=O)=O)cc1
• Title of publication: A comparative study on the nonlinear optical properties of diphenyl ether and diphenyl sulfide compounds
• Authors of publication: Zhao, Bo; Chen, Changyun; Zhou, Zhihua; Cao, Yang; Li, Ming
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2000
• Journal volume: 10
• Journal issue: 7
• Pages of publication: 1581
• a: 7.234 ± 0.001 Å
• b: 8.999 ± 0.001 Å
• c: 16.907 ± 0.002 Å
• α: 90°
• β: 92.42 ± 0.01°
• γ: 90°
• Cell volume: 1099.6 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0577
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.0834
• Goodness-of-fit parameter for all reflections included in the refinement: 0.905
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No