Information card for entry 7101645

Structure parameters

• Formula: C39 H51 Cu3 Li
• Calculated formula: C39 H51 Cu3 Li
• SMILES: [Cu]12[Cu]3([Cu]([c]43c(cc(cc4C)C)C)[c]34[c]5([Li]6789%10%11%12%133([c]32[c]%10([cH]9[c]8([cH]7[c]63C)C)C)[c]4([cH]%11[c]%12([cH]5%13)C)C)C)[c]21c(cc(cc2C)C)C.CCCCCC
• Title of publication: Models for the reactive states of homocuprates: syntheses, structures and reactivities of [Cu2Li2Mes4] and [Cu3LiMes4].
• Authors of publication: Davies, Robert P; Hornauer, Stefan; White, Andrew J P
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 3
• Pages of publication: 304 - 306
• a: 17.3561 ± 0.0018 Å
• b: 28.142 ± 0.002 Å
• c: 15.7048 ± 0.0011 Å
• α: 90°
• β: 111.095 ± 0.008°
• γ: 90°
• Cell volume: 7156.6 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.149
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0501
• Weighted residual factors for all reflections included in the refinement: 0.058
• Goodness-of-fit parameter for all reflections included in the refinement: 0.593
• Diffraction radiation wavelength: 1.54248 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No