Information card for entry 2014147

Structure parameters

• Chemical name: 4-[N,N-Bis(2-hydroxyimino-2-phenylethyl)amino]-2,3-dimethyl-2-phenyl- 2,3-dihydropyrazol-3-one monohydrate
• Formula: C27 H29 N5 O4
• Calculated formula: C27 H29 N5 O4
• SMILES: O=C1N(N(C)C(=C1N(CC(=NO)c1ccccc1)CC(=NO)c1ccccc1)C)c1ccccc1.O
• Title of publication: 4-[<i>N</i>,<i>N</i>-Bis(2-hydroxyimino-2-phenylethyl)amino]-1,5-dimethyl-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-3-one monohydrate
• Authors of publication: S̨engül, Abdurrahman; Karadayı, Nevzat
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 8
• Pages of publication: o539 - o541
• a: 10.385 ± 0.006 Å
• b: 18.024 ± 0.004 Å
• c: 14.229 ± 0.005 Å
• α: 90°
• β: 102.05 ± 0.05°
• γ: 90°
• Cell volume: 2604.7 ± 1.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0928
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1326
• Weighted residual factors for all reflections included in the refinement: 0.1551
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes