Information card for entry 7009309

Structure parameters

• Formula: C86 H85 B2 Cu2 N9
• Calculated formula: C86 H85 B2 Cu2 N9
• SMILES: c1c2C=[N]([Cu]345)CC[N]63CC[N]4=Cc3cccc(c3)C=[N]([Cu]347)CC[N]3(CC[N]4=Cc1ccc2)CC[N]7=Cc1cccc(C=[N]5CC6)c1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.N#CC
• Title of publication: d10 Cations within triple-helical cryptand hosts; a structural and modelling study
• Authors of publication: Drew, Michael G. B.; Farrell, David; Morgan, Grace G.; McKee, Vickie; Nelson, Jane
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 9
• Pages of publication: 1513
• a: 11.033 ± 0.001 Å
• b: 47.147 ± 0.006 Å
• c: 14.193 ± 0.001 Å
• α: 90°
• β: 95.96°
• γ: 90°
• Cell volume: 7342.9 ± 1.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• 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: 0.1722
• Residual factor for significantly intense reflections: 0.0722
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1444
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No