Information card for entry 7702830

Structure parameters

• Formula: C38 H44 B2 N13 Ni O12
• Calculated formula: C38 H44 B2 N13 Ni O12
• Title of publication: Metal complexes of 3-carboxyethyl substituted trispyrazolylborates: interactions with the ester carbonyl oxygens
• Authors of publication: Hammes, Brian S.; Luo, Xuemei; Chohan, Balwant S.; Carrano, Mary W.; Carrano, Carl J.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2002
• Journal issue: 17
• Pages of publication: 3374
• a: 19.325 ± 0.004 Å
• b: 11.299 ± 0.002 Å
• c: 19.94 ± 0.004 Å
• α: 90°
• β: 92.51 ± 0.03°
• γ: 90°
• Cell volume: 4349.8 ± 1.5 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1011
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for all reflections: 0.1519
• Weighted residual factors for significantly intense reflections: 0.1298
• Goodness-of-fit parameter for all reflections: 1.008
• Goodness-of-fit parameter for significantly intense reflections: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No