Information card for entry 4068762

Structure parameters

• Formula: C13 H18 Cu F3 O3 S
• Calculated formula: C13 H18 Cu F3 O3 S
• SMILES: [Cu]12345([CH]6=[CH]1CC[CH]2=[CH]3CC[CH]4=[CH]5CC6)OS(=O)(=O)C(F)(F)F
• Title of publication: Structures and Properties of Copper Alkene Complexes. Preorganization Effects and the Binding of Different Isomers of Cyclododecatriene to Copper Triflate
• Authors of publication: Bellott, Brian J.; Girolami, Gregory S.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 7
• Pages of publication: 2046
• a: 7.2459 ± 0.0016 Å
• b: 13.279 ± 0.003 Å
• c: 15.836 ± 0.004 Å
• α: 90°
• β: 99.011 ± 0.004°
• γ: 90°
• Cell volume: 1504.9 ± 0.6 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0675
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0611
• Weighted residual factors for all reflections included in the refinement: 0.064
• Goodness-of-fit parameter for all reflections included in the refinement: 0.73
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No