Information card for entry 4329610

Structure parameters

• Formula: C28 H45 B Cu N10 O2
• Calculated formula: C28 H45 B Cu N10 O2
• SMILES: [BH]12n3c(C)nc(C(C)(C)C)[n]3[Cu]3([n]4c(C(C)(C)C)nc(C)n14)([n]1c(C(C)(C)C)nc(C)n21)ON=[O]3.Cc1ccccc1
• Title of publication: Hydrotris(triazolyl)borate Complexes as Functional Models for Cu Nitrite Reductase: The Electronic Influence of Distal Nitrogens
• Authors of publication: Mukesh Kumar; Natalie A. Dixon; Anna C. Merkle; Matthias Zeller; Nicolai Lehnert; Elizabeth T. Papish
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 7004 - 7006
• a: 18.831 ± 0.003 Å
• b: 9.2993 ± 0.0013 Å
• c: 18.569 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3251.7 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0505
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No