Information card for entry 7015452

Structure parameters

• Formula: C82 H64 Cu2 F12 O4 P6 S4
• Calculated formula: C82 H64 Cu2 F12 O4 P6 S4
• SMILES: c1(ccccc1)P1(c2ccccc2)c2ccccc2C=CC(=O)[CH]2=[CH]3c4ccccc4P(c4ccccc4)(c4ccccc4)=[S][Cu]23([OH2])[S]=P(c2c(C=CC(=O)[CH]3=[CH]4c5c(cccc5)P(c5ccccc5)(c5ccccc5)=[S][Cu]34([OH2])[S]=1)cccc2)(c1ccccc1)c1ccccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Cu(I) complexes containing a multidentate and conformationally flexible dibenzylidene acetone ligand (dbathiophos): application in catalytic alkene cyclopropanation.
• Authors of publication: Jarvis, Amanda G.; Whitwood, Adrian C.; Fairlamb, Ian J. S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 14
• Pages of publication: 3695 - 3702
• a: 25.838 ± 0.003 Å
• b: 25.365 ± 0.003 Å
• c: 14.722 ± 0.0015 Å
• α: 90°
• β: 97.563 ± 0.002°
• γ: 90°
• Cell volume: 9564.6 ± 1.9 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• 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: 0.1422
• Residual factor for significantly intense reflections: 0.0828
• Weighted residual factors for significantly intense reflections: 0.1993
• Weighted residual factors for all reflections included in the refinement: 0.2117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No