Information card for entry 2213106

Structure parameters

• Chemical name: 2-Nitrobenzaldehyde benzoylhydrazone monohydrate
• Formula: C14 H11 N3 O3
• Calculated formula: C14 H11 N3 O3
• SMILES: O=C(NN=Cc1c(N(=O)=O)cccc1)c1ccccc1
• Title of publication: 2-Nitrobenzaldehyde benzoylhydrazone monohydrate
• Authors of publication: Huan-Mei Guo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2736 - o2736
• a: 6.9121 ± 0.0012 Å
• b: 25.854 ± 0.002 Å
• c: 7.6626 ± 0.0014 Å
• α: 90°
• β: 111.406 ± 0.007°
• γ: 90°
• Cell volume: 1274.9 ± 0.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 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: 0.0752
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1372
• Weighted residual factors for all reflections included in the refinement: 0.1531
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes