Information card for entry 4309150

Structure parameters

• Common name: JK107
• Chemical name: u-oxalato-bis-[(diphenyldipyrazolylmethane)copper(II) chloride]
• Formula: C40 H32 Cl2 Cu2 N8 O4
• Calculated formula: C40 H32 Cl2 Cu2 N8 O4
• SMILES: n12[n](ccc2)[Cu]2([O]=C3C(=[O][Cu]4([n]5n(C(c6ccccc6)(c6ccccc6)n6[n]4ccc6)ccc5)(O3)Cl)O2)(Cl)[n]2n(C1(c1ccccc1)c1ccccc1)ccc2
• 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: 8.6155 ± 0.0008 Å
• b: 10.1435 ± 0.0009 Å
• c: 11.3612 ± 0.0011 Å
• α: 95.535 ± 0.002°
• β: 110.303 ± 0.002°
• γ: 106.111 ± 0.002°
• Cell volume: 873.91 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0427
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.0968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No