Information card for entry 7010481

Structure parameters

• Formula: C21 H34 B Cl N6 Ni O13
• Calculated formula: C21 H34 B Cl N6 Ni O13
• 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: 9.419 ± 0.002 Å
• b: 18.22 ± 0.002 Å
• c: 18.1663 ± 0.0015 Å
• α: 90°
• β: 93.378 ± 0.012°
• γ: 90°
• Cell volume: 3112.2 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0738
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for all reflections: 0.1615
• Weighted residual factors for significantly intense reflections: 0.1391
• Goodness-of-fit parameter for all reflections: 0.976
• Goodness-of-fit parameter for significantly intense reflections: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No