Information card for entry 4321183

Structure parameters

• Formula: C32 H48 Cl4 Cu4 N12 O6 P2
• Calculated formula: C32 H48 Cl4 Cu4 N12 O6 P2
• SMILES: c1(C)n(nc(c1)C)[Cu]12([Cl][Cu]3(n4nc(cc4C)C)([O]=P(O2)([O]2[Cu]4(n5c(cc(C)n5)C)(n5c(cc(C)n5)C)[O]=P(O[Cu]2(n2nc(cc2C)C)([Cl]4)Cl)([O]13)C)C)Cl)n1c(cc(C)n1)C
• Title of publication: Formation of a Tetranuclear Copper (II) Cluster Assembled by Metal-Assisted Hydrolysis and Desulfurization of Bis(3,5-dimethylpyrazolyl)methylphosphine Sulfide, MeP(S)(3,5-Me2Pz)2#
• Authors of publication: V. Chandrasekhar; S. Kingsley; A. Vij; K. C. Lam; A. L. Rheingold
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 3238 - 3242
• a: 12.5964 ± 0.0004 Å
• b: 15.773 ± 0.004 Å
• c: 13.9781 ± 0.0004 Å
• α: 90°
• β: 116.628 ± 0.001°
• γ: 90°
• Cell volume: 2482.6 ± 0.6 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1199
• Residual factor for significantly intense reflections: 0.0721
• Weighted residual factors for all reflections: 0.2439
• Weighted residual factors for significantly intense reflections: 0.182
• Goodness-of-fit parameter for all reflections: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No