Information card for entry 4073523

Structure parameters

• Chemical name: cis-cis-cis-cyclododeca-1,5,9-triene-methanol-copper(i) tetrafluoroborate
• Formula: C13 H22 B Cu F4 O
• Calculated formula: C13 H22 B Cu F4 O
• SMILES: [CH]12=[CH]3CC[CH]4=[CH]5CC[CH]6=[CH](CC1)[Cu]23456[OH]C.[B](F)(F)(F)[F-]
• Title of publication: cis,cis,cis-1,5,9-Cyclododecatriene−Metal Complexes
• Authors of publication: Chernyshova, Eleonora S.; Goddard, Richard; Pörschke, Klaus-Richard
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 20
• Pages of publication: 4872
• a: 9.784 ± 0.0005 Å
• b: 10.9423 ± 0.0006 Å
• c: 13.7195 ± 0.0007 Å
• α: 90°
• β: 95.568 ± 0.002°
• γ: 90°
• Cell volume: 1461.87 ± 0.13 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0347
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0595
• Weighted residual factors for all reflections included in the refinement: 0.062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No