Information card for entry 2014250

Structure parameters

• Chemical name: 3-Nitrobenzaldehyde hydrazone
• Formula: C7 H7 N3 O2
• Calculated formula: C7 H7 N3 O2
• SMILES: O=N(=O)c1cc(ccc1)/C=N/N
• Title of publication: Hydrogen-bonded dimers in 2-nitrobenzaldehyde hydrazone and a three-dimensional hydrogen-bonded framework in 3-nitrobenzaldehyde hydrazone
• Authors of publication: Glidewell, Christopher; Low, John N.; Skakle, Janet M. S.; Wardell, James L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 9
• Pages of publication: o686 - o689
• a: 3.7231 ± 0.0002 Å
• b: 10.22 ± 0.0007 Å
• c: 19.4119 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 738.62 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes