Information card for entry 2015745

Structure parameters

• Chemical name: 3,4,5-trimethoxybenzaldehyde isonicotinoylhydrazone monohydrate
• Formula: C16 H19 N3 O5
• Calculated formula: C16 H19 N3 O5
• SMILES: n1ccc(cc1)C(=O)N\N=C\c1cc(OC)c(OC)c(OC)c1.O
• 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: 10.8081 ± 0.0006 Å
• b: 10.3597 ± 0.0003 Å
• c: 14.427 ± 0.0007 Å
• α: 90°
• β: 95.281 ± 0.002°
• γ: 90°
• Cell volume: 1608.52 ± 0.13 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.085
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1168
• Weighted residual factors for all reflections included in the refinement: 0.1334
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes