Information card for entry 4309152

Structure parameters

• Common name: JK100
• Chemical name: u-oxalato-bis-[(diphenyl-bis(3-methylpyrazolyl)methane)copper(II) hydrate]
• Formula: C44 H46 Cu2 N10 O13
• Calculated formula: C44 H46 Cu2 N10 O13
• SMILES: C1(c2ccccc2)(c2ccccc2)n2[n](c(cc2)C)[Cu]2([n]3n1ccc3C)([O]=C1C(O2)=[O][Cu]2([n]3n(C(c4ccccc4)(c4ccccc4)n4[n]2c(cc4)C)ccc3C)(O1)[OH2])[OH2].N(=O)(=O)[O-].N(=O)(=O)[O-].O
• Title of publication: Magneto-Structural Relationships in a Series of Dinuclear Oxalato-Bridged (Diphenyldipyrazolylmethane)copper(II) Complexes
• Authors of publication: Janet L. Shaw; Gordon T. Yee; Guangbin Wang; David E. Benson; Cagil Gokdemir; Christopher J. Ziegler
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 5060 - 5067
• a: 23.4588 ± 0.0014 Å
• b: 8.8568 ± 0.0005 Å
• c: 21.7818 ± 0.0013 Å
• α: 90°
• β: 100.889 ± 0.001°
• γ: 90°
• Cell volume: 4444.1 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0354
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0823
• Weighted residual factors for all reflections included in the refinement: 0.0841
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No