Information card for entry 7010482

Structure parameters

• Formula: C22 H34 B Cl3 Mn N6 O14
• Calculated formula: C22 H34 B Cl3 Mn N6 O14
• Title of publication: New H-bond accepting tris(pyrazolyl)borates: stabilization of metal aquo species as models for the vicinal oxygen chelate enzyme superfamily
• Authors of publication: Hammes, Brian S.; Carrano, Mary W.; Carrano, Carl J.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2001
• Journal issue: 9
• Pages of publication: 1448
• a: 11.8559 ± 0.0012 Å
• b: 12.9935 ± 0.0013 Å
• c: 12.9957 ± 0.0013 Å
• α: 72.828 ± 0.009°
• β: 67.473 ± 0.01°
• γ: 87.706 ± 0.009°
• Cell volume: 1760.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0701
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for all reflections: 0.1888
• Weighted residual factors for significantly intense reflections: 0.165
• Goodness-of-fit parameter for all reflections: 1.04
• Goodness-of-fit parameter for significantly intense reflections: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No