Information card for entry 2202250

Structure parameters

• Formula: C50 H42 Cu N6 O5
• Calculated formula: C50 H42 Cu N6 O5
• SMILES: [N]1([Cu]2([OH2])([N](=C(c3c(n(nc3C)c3ccccc3)O2)c2ccccc2)c2ccc(C(=O)C)cc2)Oc2c(c(C)nn2c2ccccc2)C=1c1ccccc1)c1ccc(C(=O)C)cc1
• Title of publication: Bis{4-[α-(4-acetylphenylimino)benzyl]-3-methyl-1-phenylpyrazol-5-onato}aquacopper(II)
• Authors of publication: Jin-Ling Wang; Feng Ding; Fang-Ming Miao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 3
• Pages of publication: m128 - m130
• a: 22.652 ± 0.006 Å
• b: 16.228 ± 0.005 Å
• c: 15.25 ± 0.005 Å
• α: 90°
• β: 130.636 ± 0.014°
• γ: 90°
• Cell volume: 4254 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.129
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No