Information card for entry 4314873

Structure parameters

• Formula: C70 H56 Cl4 Cu7 N14 O8
• Calculated formula: C70 H54 Cl4 Cu7 N14 O8
• SMILES: [Cu]123[O]4[Cu]5(Cl)([OH2])[n]6[nH]ccc6c6c4c(c4c7[O]8[Cu]9%10%11n%12[n]([Cu]%13(Cl)[O]%11c%11c(c%14c([O]1%10[Cu]1(Cl)[O]%109[Cu]9%158[O]8[Cu](Cl)([n]%16[nH]ccc%16c%16c8c(c8c%10c(cc(c8)C)c8[n]1[nH]cc8)cc(c%16)C)[n]1n%15c(c8c([O]39)ccc(c8)C)cc1)c(cc(c%14)C)c1n2[n]5cc1)cc(cc%11c1[n]%13[nH]cc1)C)ccc%12c7cc(c4)C)cc(c6)C
• Title of publication: In Situ C-C Coupling and Formation of a Heptanuclear Copper(II) Cluster
• Authors of publication: Jia-Ping Tong; Xiao-Jun Sun; Jun Tao; Rong-Bin Huang; Lan-Sun Zheng
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 1289 - 1291
• a: 22.6656 ± 0.0008 Å
• b: 20.6781 ± 0.0006 Å
• c: 32.502 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 15233.1 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1553
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1345
• Weighted residual factors for all reflections included in the refinement: 0.1521
• Goodness-of-fit parameter for all reflections included in the refinement: 0.656
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No