Information card for entry 7004268

Structure parameters

• Formula: C22 H39 B Cu N9 O2
• Calculated formula: C22 H39 B Cu N9 O2
• SMILES: [Cu]12([n]3n([BH](n4[n]1c(nc4C)C(C)(C)C)n1[n]2c(nc1C)C(C)(C)C)c(nc3C(C)(C)C)C)C#[O].O
• Title of publication: How are tris(triazolyl)borate ligands electronically different from tris(pyrazolyl)borate ligands? A study of (TtztBu,Me)CuCO [TtztBu,Me = tris(3-t-butyl-5-methyl-1,2,4-triazolyl)borate]
• Authors of publication: Papish, Elizabeth T.; Donahue, Trisha M.; Wells, Kirsten R.; Yap, Glenn P. A.
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 22
• Pages of publication: 2923 - 2925
• a: 9.664 ± 0.003 Å
• b: 9.933 ± 0.003 Å
• c: 16.753 ± 0.007 Å
• α: 76.31 ± 0.03°
• β: 83.934 ± 0.018°
• γ: 64.89 ± 0.02°
• Cell volume: 1414.8 ± 0.9 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0416
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.0947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No