Information card for entry 7113782

Structure parameters

• Formula: C26 H64 B2 Cl8 Cu6 F8 N12
• Calculated formula: C26 H64 B2 Cl8 Cu6 F8 N12
• SMILES: [B](F)(F)(F)[F-].C1[N]2(C[N]3(C[N]1([Cu]145[N]6(C[N](CN(C6)C)(C)[Cu]624[Cl]2[Cu]4356([Cl]1)[Cl]1[Cu]356[N]7(C[N]8(C[N](C7)(C)[Cu]72415[Cl][Cu]687[N]1(C[N]3(CN(C1)C)C)C)C)C)C)C)C)C.C(Cl)Cl.[B](F)(F)(F)[F-].C(Cl)Cl
• Title of publication: Trimethyltriazacyclohexane as bridging ligand for triangular Cu3 units and C‒H hydride abstraction into a Cu6 cluster
• Authors of publication: Köhn, Randolf D.; Pan, Zhida; Mahon, Mary F.; Kociok-Köhn, Gabriele
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2003
• Journal issue: 11
• Pages of publication: 1272 - 1273
• a: 15.255 ± 0.0012 Å
• b: 8.393 ± 0.0008 Å
• c: 19.743 ± 0.0019 Å
• α: 90°
• β: 92.893 ± 0.003°
• γ: 90°
• Cell volume: 2524.6 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.2489
• Residual factor for significantly intense reflections: 0.1071
• Weighted residual factors for significantly intense reflections: 0.2557
• Weighted residual factors for all reflections included in the refinement: 0.3346
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7103684
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No