Information card for entry 7000282

Structure parameters

• Formula: C29 H36 B Cu F4 N6 O5
• Calculated formula: C29 H36 B Cu F4 N6 O5
• SMILES: [Cu]12([N]3([C@H]([C@]4(C[N]1(C[C@@]([C@H]3c1nc(ccc1)C)(C4=O)C(=O)OC)C)C(=O)OC)c1[n]2c(ccc1)C)C)[N]#CC.[B](F)(F)(F)[F-].N#CC.[Cu]12([N]3([C@@H]([C@@]4(C[N]1(C[C@]([C@@H]3c1nc(ccc1)C)(C4=O)C(=O)OC)C)C(=O)OC)c1[n]2c(ccc1)C)C)[N]#CC.[B](F)(F)(F)[F-].N#CC
• Title of publication: Distortional isomerism with copper(i) complexes of 3,7-diazabicyclo[3.3.1]nonane derivatives
• Authors of publication: Born, Karin; Comba, Peter; Kerscher, Marion; Linti, Gerald; Pritzkow, Hans; Rohwer, Heidi
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 2
• Pages of publication: 362 - 367
• a: 11.5878 ± 0.0005 Å
• b: 12.1369 ± 0.0006 Å
• c: 13.2896 ± 0.0006 Å
• α: 116.033 ± 0.001°
• β: 92.746 ± 0.001°
• γ: 106.976 ± 0.001°
• Cell volume: 1572.18 ± 0.13 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.0383
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0875
• Weighted residual factors for all reflections included in the refinement: 0.0911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No