Information card for entry 7042086

Structure parameters

• Formula: C63.5 H62.75 Cl2 Cu4 N14.75 O18.5
• Calculated formula: C63.5 H62.75 Cl2 Cu4 N14.75 O18.5
• Title of publication: A phenoxo-bridged dicopper(ii) complex as a model for phosphatase activity: mechanistic insights from a combined experimental and computational study.
• Authors of publication: Barman, Suman K.; Mondal, Totan; Koley, Debasis; Lloret, Francesc; Mukherjee, Rabindranath
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 12
• Pages of publication: 4038 - 4054
• a: 12.359 ± 0.005 Å
• b: 17.334 ± 0.005 Å
• c: 18.273 ± 0.005 Å
• α: 117.15 ± 0.005°
• β: 91.534 ± 0.005°
• γ: 97.372 ± 0.005°
• Cell volume: 3438 ± 2 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: 0.0578
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No