Information card for entry 2015744

Structure parameters

• Chemical name: 2,3-Dimethoxybenzaldehyde isonicotinoylhydrazone chloroform monosolvate
• Formula: C16 H16 Cl3 N3 O3
• Calculated formula: C16 H16 Cl3 N3 O3
• SMILES: n1ccc(cc1)C(=O)NN=Cc1c(OC)c(OC)ccc1.C(Cl)(Cl)Cl
• Title of publication: 2,3-Dimethoxybenzaldehyde isonicotinoylhydrazone chloroform monosolvate, and the mono- and dihydrates of 3,4,5-trimethoxybenzaldehyde isonicotinoylhydrazone: hydrogen-bonded supramolecular structures in one, two and three dimensions
• Authors of publication: Peralta, Monica A.; Souza, Marcus N. V. de; Wardell, Solange M. S. V.; Wardell, James L.; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: o68 - o72
• a: 12.74 ± 0.0004 Å
• b: 10.8595 ± 0.0003 Å
• c: 13.9187 ± 0.0004 Å
• α: 90°
• β: 110.728 ± 0.001°
• γ: 90°
• Cell volume: 1801.01 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0538
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections included in the refinement: 0.0895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes