Information card for entry 2004945

Structure parameters

• Chemical name: p-Nitrobenzaldehyde Nictonylhydrazone Monohydrate.
• Formula: C13 H12 N4 O4
• Calculated formula: C13 H12 N4 O4
• SMILES: O=C(N/N=C/c1ccc(N(=O)=O)cc1)c1cnccc1.O
• Title of publication: <i>p</i>-Nitrobenzaldehyde Nicotinoylhydrazone Monohydrate
• Authors of publication: Lu, Z.-L.; Duan, C.-Y.; Tian, Y.-P.; You, X.-Z.; Fun, H.-K.; Sivakumar, K.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 6
• Pages of publication: 1507 - 1509
• a: 6.417 ± 0.001 Å
• b: 8.378 ± 0.001 Å
• c: 12.503 ± 0.002 Å
• α: 94.02 ± 0.01°
• β: 92.19 ± 0.01°
• γ: 91.66 ± 0.01°
• Cell volume: 669.7 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0624
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for all reflections: 0.1599
• Weighted residual factors for significantly intense reflections: 0.1492
• Goodness-of-fit parameter for all reflections: 1.108
• Goodness-of-fit parameter for significantly intense reflections: 1.22
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No