Information card for entry 8103068

Structure parameters

• Chemical name: N'-(3-Phenylallylidene)isonicotinohydrazide-water (2:1): C~15~H~13~N~3~O~2~.H~2~O
• Formula: C15 H14 N3 O1.5
• Calculated formula: C15 H14 N3 O1.5
• SMILES: c1cc(ccn1)C(=O)N/N=C/C=C/c1ccccc1.O
• Title of publication: Refinement of the crystal structure of bis[N'-(3-phenylallylidene)isonicotinohydrazide] hydrate, 2C15H13N3O · H2O
• Authors of publication: Liu-Shui Yan; De-He Huang; Yuan Chen
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2011
• Journal volume: 226
• Journal issue: 1
• Pages of publication: 135
• a: 12.7035 ± 0.0013 Å
• b: 11.0116 ± 0.0011 Å
• c: 10.0708 ± 0.001 Å
• α: 90°
• β: 105.438 ± 0.001°
• γ: 90°
• Cell volume: 1357.9 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0606
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.0775
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No