Information card for entry 2014028

Structure parameters

• Chemical name: N-{(1E)-Amino[3-methyl-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-1- yl]methylene}-1H-imidazole-1-carboxamide
• Formula: C16 H18 N6 O
• Calculated formula: C16 H18 N6 O
• Title of publication: <i>N</i>-{(1<i>E</i>)-Amino[3-methyl-5-(4-methylphenyl)-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]methylene}-1<i>H</i>-imidazole-1-carboxamide
• Authors of publication: Viktor Kettmann; Jan Světlík; Jiří Kubišta
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 6
• Pages of publication: o431 - o433
• a: 32.322 ± 0.005 Å
• b: 32.322 ± 0.005 Å
• c: 8.084 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 7314 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0637
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0967
• Weighted residual factors for all reflections included in the refinement: 0.1081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes