Information card for entry 4517059

Structure parameters

• Formula: C12 H11 N3 O S
• Calculated formula: C12 H11 N3 O S
• SMILES: c1(ccncc1)C(=O)N/N=C(C)/c1sccc1
• Title of publication: Solvent-Free and Catalysis-Free Approach to the Solid State in Situ Growth of Crystalline Isoniazid Hydrazones
• Authors of publication: Trzesowska-Kruszynska, Agata
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 9
• Pages of publication: 3892
• a: 3.9533 ± 0.0002 Å
• b: 10.6197 ± 0.0004 Å
• c: 14.3961 ± 0.0006 Å
• α: 74.675 ± 0.002°
• β: 82.622 ± 0.003°
• γ: 79.443 ± 0.002°
• Cell volume: 570.99 ± 0.04 ų
• Cell temperature: 291 ± 0.3 K
• Ambient diffraction temperature: 291 ± 0.3 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0353
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No