Information card for entry 7000444

Structure parameters

• Common name: (HB(3,5-(CF3)2Tz)3)CuCO
• Formula: C13 H B Cu F18 N9 O
• Calculated formula: C13 H B Cu F18 N9 O
• SMILES: [Cu]12([n]3n([BH](n4[n]1c(nc4C(F)(F)F)C(F)(F)F)n1[n]2c(nc1C(F)(F)F)C(F)(F)F)c(nc3C(F)(F)F)C(F)(F)F)C#[O]
• Title of publication: Sandwiched sodium and half-sandwiched copper carbonyl complexes featuring polyfluorinated tris(triazolyl)borate [HB(3,5-(CF3)2Tz)3]−
• Authors of publication: Kou, Xiaodi; Wu, Jiang; Cundari, Thomas R.; Dias, H. V. Rasika
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 6
• Pages of publication: 915 - 917
• a: 8.1038 ± 0.0004 Å
• b: 8.4877 ± 0.0004 Å
• c: 18.8719 ± 0.001 Å
• α: 78.413 ± 0.001°
• β: 89.846 ± 0.001°
• γ: 62.019 ± 0.001°
• Cell volume: 1116.65 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0559
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1298
• Weighted residual factors for all reflections included in the refinement: 0.1345
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No