Information card for entry 2212488

Structure parameters

• Chemical name: 4-Hydroxy-3-methoxybenzaldehyde nicotinoylhydrazone monohydrate
• Formula: C14 H15 N3 O4
• Calculated formula: C14 H15 N3 O4
• SMILES: O=C(NN=Cc1ccc(O)c(OC)c1)c1cccnc1.O
• Title of publication: 4-Hydroxy-3-methoxybenzaldehyde nicotinoylhydrazone monohydrate
• Authors of publication: Xue-Fang Shi; Chang-Liu Liu; Bo Liu; Cui-Cui Yuan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o1295 - o1296
• a: 13.323 ± 0.003 Å
• b: 7.1147 ± 0.0014 Å
• c: 14.589 ± 0.003 Å
• α: 90°
• β: 101.42 ± 0.03°
• γ: 90°
• Cell volume: 1355.5 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0771
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes