Information card for entry 2221821

Structure parameters

• Chemical name: (<i>E</i>)-2-Hydroxynaphthalene-1-carbaldehyde semicarbazone
• Formula: C12 H11 N3 O2
• Calculated formula: C12 H11 N3 O2
• SMILES: c1(c(ccc2ccccc12)O)/C=N/NC(=O)N
• Title of publication: (<i>E</i>)-2-Hydroxynaphthalene-1-carbaldehyde semicarbazone
• Authors of publication: Xu, Hua-Jie; Du, Na-Na; Jiang, Xue-Yue; Sheng, Liang-Quan; Tian, Yu-Peng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: o1047
• a: 16.091 ± 0.003 Å
• b: 4.735 ± 0.0009 Å
• c: 15.776 ± 0.003 Å
• α: 90°
• β: 114.26 ± 0.03°
• γ: 90°
• Cell volume: 1095.8 ± 0.4 ų
• Cell temperature: 283 ± 2 K
• Ambient diffraction temperature: 283 ± 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: 0.0583
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes