Information card for entry 2203101

Structure parameters

• Chemical name: bis(4-benzoyl-3-methyl-1-phenyl-1H-pyrazol-5-one)diethanolcadmium(II)
• Formula: C38 H38 Cd N4 O6
• Calculated formula: C38 H38 Cd N4 O6
• SMILES: c12n(c3ccccc3)nn(c1C(=[O][Cd]1(O2)([OH]CC)(Oc2c(c(nn2c2ccccc2)C)C(=[O]1)c1ccccc1)[OH]CC)c1ccccc1)C
• Title of publication: Bis(4-benzoyl-3-methyl-1-phenyl-1<i>H</i>-pyrazol-5-onato)diethanolcadmium(II)
• Authors of publication: Hai-Zhen Xu; You-Quan Zhu; Xin Zhang; Hua-Ling Zhu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 1
• Pages of publication: m96 - m97
• a: 9.13 ± 0.003 Å
• b: 10.321 ± 0.004 Å
• c: 10.904 ± 0.004 Å
• α: 106.791 ± 0.006°
• β: 107.621 ± 0.005°
• γ: 104.581 ± 0.005°
• Cell volume: 870.3 ± 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: 0.0567
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0794
• Weighted residual factors for all reflections included in the refinement: 0.0837
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes