Information card for entry 7051208

Structure parameters

• Formula: C36 H54 Cu F6 N2 O3 P
• Calculated formula: C36 H54 Cu F6 N2 O3 P
• SMILES: [Cu]12345[n]6c(ccc7[C@H]8C([C@@H]([C@@H](c67)C[CH]2=[CH2]3)C8)(C)C)c2[n]1c1c(cc2)[C@H]2C([C@@H]([C@@H]1C[CH]4=[CH2]5)C2)(C)C.[P](F)(F)(F)(F)(F)[F-].CCO.CCO.CCO
• Title of publication: A stable chiral diolefin complex of CuI with predetermined configuration at the metal centre
• Authors of publication: Fraysse, Sandrine; von Zelewsky, Alex; Stoeckli-Evans, Helen
• Journal of publication: New Journal of Chemistry
• Year of publication: 2001
• Journal volume: 25
• Journal issue: 11
• Pages of publication: 1374
• a: 12.8728 ± 0.0011 Å
• b: 15.8948 ± 0.0012 Å
• c: 18.2031 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3724.5 ± 0.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1819
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.0816
• Weighted residual factors for all reflections included in the refinement: 0.1123
• Goodness-of-fit parameter for all reflections included in the refinement: 0.65
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No