Information card for entry 2209801

Structure parameters

• Chemical name: 3-Methyl-1-phenyl-N-(2-thienylmethylene)-1H-pyrazol-5-amine
• Formula: C15 H13 N3 S
• Calculated formula: C15 H13 N3 S
• SMILES: n1(nc(cc1/N=C/c1sccc1)C)c1ccccc1
• Title of publication: 3-Methyl-1-phenyl-<i>N</i>-(2-thienylmethylene)-1<i>H</i>-pyrazol-5-amine
• Authors of publication: Fang Yang; Xiao-Yue Li; Hai-Ying Wang; Sai-Nan Ni; Da-Qing Shi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o3566 - o3567
• a: 10.035 ± 0.004 Å
• b: 8.194 ± 0.003 Å
• c: 16.671 ± 0.007 Å
• α: 90°
• β: 92.438 ± 0.005°
• γ: 90°
• Cell volume: 1369.6 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0826
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1311
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes