Information card for entry 1519449

Structure parameters

• Chemical name: isonicotinic acid-(1-phenyl-ethylidenehydrazide)
• Formula: C14 H13 N3 O
• Calculated formula: C14 H13 N3 O
• SMILES: O=C(N/N=C(C)/c1ccccc1)c1ccncc1
• Title of publication: Structural insights into the hexamorphic system of an isoniazid derivative
• Authors of publication: Hean, D.; Gelbrich, T.; Griesser, U. J.; Michael, J. P.; Lemmerer, A.
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 28
• Pages of publication: 5143
• a: 10.6217 ± 0.0016 Å
• b: 14.442 ± 0.002 Å
• c: 8.2589 ± 0.0012 Å
• α: 90°
• β: 109.623 ± 0.005°
• γ: 90°
• Cell volume: 1193.3 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0934
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No