Information card for entry 8102808

Structure parameters

• Chemical name: 4-{[(1E)-(3,5-Diiodo-2-hydroxyphenyl)methylene]-amino}-1,5-dimethyl-2-phenyl-1, 2-dihydro-3H-pyrazol-3-one benzene hemisolvate
• Formula: C21 H18 I2 N3 O2
• Calculated formula: C21 H18 I2 N3 O2
• Title of publication: Crystal structure of 4-{[(1E)-(3,5-diiodo-2-hydroxyphenyl)methylene]amino}-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one — benzene (1:0.5), C18H15I2N3O2 · 0.5C6H6
• Authors of publication: Ling Huang; Duan Qiu; Ai-Guo Zhong; Yang Shen
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2010
• Journal volume: 225
• Journal issue: 3
• Pages of publication: 591
• a: 9.1342 ± 0.0018 Å
• b: 9.3416 ± 0.0019 Å
• c: 14.564 ± 0.003 Å
• α: 77.86 ± 0.03°
• β: 78.01 ± 0.03°
• γ: 61.37 ± 0.03°
• Cell volume: 1058.1 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0317
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.0776
• Weighted residual factors for all reflections included in the refinement: 0.0796
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No