Information card for entry 4317838

Structure parameters

• Formula: C18 H30 Cl3 Cu3 N9 O
• Calculated formula: C18 H30 Cl3 Cu3 N9 O
• SMILES: [Cu]12([OH]3[Cu](Cl)([n]4n1ccc4)n1[n]([Cu]3(Cl)(n3[n]2ccc3)[n]2[nH]ccc2)ccc1)Cl.[NH+](CC)(CC)CC
• Title of publication: Synthesis and Structural Characterization of Trinuclear CuII-Pyrazolato Complexes Containing μ3-OH, μ3-O, and μ3-Cl Ligands. Magnetic Susceptibility Study of [PPN]2[(μ3-O)Cu3(μ-pz)3Cl3]
• Authors of publication: Panagiotis A. Angaridis; Peter Baran; R. Boča; Francisco Cervantes-Lee; W. Haase; Gellert Mezei; Raphael G. Raptis; R. Werner
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 2219 - 2228
• a: 11.498 ± 0.002 Å
• b: 11.499 ± 0.002 Å
• c: 12.186 ± 0.002 Å
• α: 66.475 ± 0.003°
• β: 64.279 ± 0.003°
• γ: 80.183 ± 0.003°
• Cell volume: 1330.9 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0681
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1235
• Weighted residual factors for all reflections included in the refinement: 0.1307
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No