Information card for entry 7018266

Structure parameters

• Formula: C38 H30 Cu N2 S2
• Calculated formula: C38 H30 Cu N2 S2
• SMILES: [Cu]123SC(Cc4[n]2c(ccc4)c2[n]3c(ccc2)CC(S1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: A copper thiolate centre for electron transfer: mononuclear vs. dinuclear complexes.
• Authors of publication: Gennari, Marcello; Pécaut, Jacques; Collomb, Marie-Noëlle; Duboc, Carole
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 11
• Pages of publication: 3130 - 3133
• a: 9.109 ± 0.002 Å
• b: 12.802 ± 0.003 Å
• c: 13.188 ± 0.002 Å
• α: 88.37 ± 0.01°
• β: 76.9 ± 0.02°
• γ: 84.81 ± 0.02°
• Cell volume: 1491.7 ± 0.5 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0941
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for all reflections: 0.0711
• Weighted residual factors for all reflections included in the refinement: 0.0672
• Goodness-of-fit parameter for all reflections: 1.93
• Goodness-of-fit parameter for all reflections included in the refinement: 1.93
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No