Information card for entry 4314258

Structure parameters

• Formula: C41 H80.6 Br5.4 Cu3 N8
• Calculated formula: C41 H80.6 Br5.4 Cu3 N8
• Title of publication: Triangular, Ferromagnetically-Coupled CuII3-Pyrazolato Complexes as Possible Models of Particulate Methane Monooxygenase (pMMO)
• Authors of publication: Roman Boča; L'ubomír Dlháň; Gellert Mezei; Tamara Ortiz-Pérez; Raphael G. Raptis; Joshua Telser
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 5801 - 5803
• a: 17.578 ± 0.003 Å
• b: 16.378 ± 0.003 Å
• c: 19.488 ± 0.003 Å
• α: 90°
• β: 95.498 ± 0.004°
• γ: 90°
• Cell volume: 5584.6 ± 1.6 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: 0.0983
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1254
• Weighted residual factors for all reflections included in the refinement: 0.1446
• Goodness-of-fit parameter for all reflections included in the refinement: 0.962
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No