Information card for entry 2211997

Structure parameters

• Chemical name: 1,5-Dimethyl-2-phenyl-4-[(1H-pyrrol-2-ylmethylene)amino]pyrazol-3(2H)-one
• Formula: C16 H16 N4 O
• Calculated formula: C16 H16 N4 O
• SMILES: O=C1N(N(C(=C1/N=C/c1[nH]ccc1)C)C)c1ccccc1
• Title of publication: 1,5-Dimethyl-2-phenyl-4-[(1<i>H</i>-pyrrol-2-ylmethylene)amino]pyrazol-3(2<i>H</i>)-one
• Authors of publication: Jing, Zuo-Liang; Chen, Xin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o687 - o688
• a: 7.3142 ± 0.0004 Å
• b: 7.317 ± 0.0003 Å
• c: 13.5485 ± 0.0006 Å
• α: 80.791 ± 0.007°
• β: 82.639 ± 0.007°
• γ: 86.33 ± 0.007°
• Cell volume: 709.14 ± 0.06 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0646
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes