Information card for entry 7000283

Structure parameters

• Formula: C30 H32 B Cu F4 N6 O5
• Calculated formula: C30 H32 B Cu F4 N6 O5
• SMILES: [Cu]123[N]4([C@@H]([C@]5(C(=O)[C@@]([C@@H]4c4[n]3cccc4)(C[N]1(C5)Cc1[n]2cccc1)C(=O)OC)C(=O)OC)c1ncccc1)C.N#CC.[B](F)(F)(F)[F-].[Cu]123[N]4([C@H]([C@@]5(C(=O)[C@]([C@H]4c4[n]3cccc4)(C[N]1(C5)Cc1[n]2cccc1)C(=O)OC)C(=O)OC)c1ncccc1)C.N#CC.[B](F)(F)(F)[F-]
• 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: 10.363 ± 0.002 Å
• b: 11.353 ± 0.002 Å
• c: 13.501 ± 0.003 Å
• α: 86.16 ± 0.03°
• β: 81.89 ± 0.03°
• γ: 89.68 ± 0.03°
• Cell volume: 1569 ± 0.6 ų
• Cell temperature: 228 ± 2 K
• Ambient diffraction temperature: 228 ± 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: 0.0718
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1455
• Weighted residual factors for all reflections included in the refinement: 0.1535
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No