Information card for entry 4079100

Structure parameters

• Formula: C88 H120 Cu8 O16
• Calculated formula: C56 H56 Cu8 O8
• SMILES: c12[c]3(cccc1)[Cu]14567[Cu]89%10%11([O]2C)[c]2(c(cccc2)[O]1C)[Cu]12%1259[O](c5[c]4(cccc5)[Cu]4596%12[c]6%12c(cccc6)[O](C)[Cu]6%1324([c]24c(cccc2)[O](C)[Cu]2%145%12%13[c]5%12c(cccc5)[O](C)[Cu]5%10642[c]28c(cccc2)[O](C)[Cu]37%11%14%125)[c]21c(cccc2)[O]9C)C
• Title of publication: Functionalized Organocuprates: Structures of Lithium and Magnesium Grignard 2-Methoxyphenylcuprates
• Authors of publication: Bomparola, Roberta; Davies, Robert P.; Lal, Steven; White, Andrew J. P.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 22
• Pages of publication: 7877
• a: 18.15205 ± 0.00009 Å
• b: 18.15205 ± 0.00009 Å
• c: 13.4812 ± 0.00009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4442.01 ± 0.04 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• Space group number: 85
• Hermann-Mauguin space group symbol: P 4/n :2
• Hall space group symbol: -P 4a
• Residual factor for all reflections: 0.0646
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.2155
• Weighted residual factors for all reflections included in the refinement: 0.224
• Goodness-of-fit parameter for all reflections included in the refinement: 1.148
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No