Information card for entry 8102005

Structure parameters

• Chemical name: 2'-hydroxyacetophenone nicotinoylhydrazone monohydrate
• Formula: C14 H15 N3 O3
• Calculated formula: C14 H15 N3 O3
• SMILES: N(=C(c1c(O)cccc1)\C)\NC(=O)c1cnccc1.O
• Title of publication: Crystal structure of 2'-hydroxyacetophenone nicotinoyl-hydrazone monohydrate, C~14~H~15~N~3~O~3~ · H~2~O
• Authors of publication: Tai, X.-S.; Kong, F.-Y.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2006
• Journal volume: 221
• Journal issue: 3
• Pages of publication: 341 - 342
• a: 8.6795 ± 0.0017 Å
• b: 8.8771 ± 0.0018 Å
• c: 9.2728 ± 0.0019 Å
• α: 81.28 ± 0.03°
• β: 86.26 ± 0.03°
• γ: 70.48 ± 0.03°
• Cell volume: 665.5 ± 0.3 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0869
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1625
• Weighted residual factors for all reflections included in the refinement: 0.1769
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No