Information card for entry 1514485

Structure parameters

• Common name: [Cl2iPrCu]SCH2CH2Ph
• Formula: C35 H43 Cl2 Cu N2 S
• Calculated formula: C35 H43 Cl2 Cu N2 S
• SMILES: [Cu](SCCc1ccccc1)=C1N(c2c(cccc2C(C)C)C(C)C)C(Cl)=C(Cl)N1c1c(C(C)C)cccc1C(C)C
• Title of publication: Three coordinate models for the binuclear CuA electron-transfer site
• Authors of publication: Zhang, Shiyu; Warren, Timothy H.
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 4
• Pages of publication: 1786
• a: 9.26 ± 0.012 Å
• b: 24.43 ± 0.03 Å
• c: 15.506 ± 0.019 Å
• α: 90°
• β: 100.133 ± 0.017°
• γ: 90°
• Cell volume: 3453 ± 7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.1335
• Residual factor for significantly intense reflections: 0.0726
• Weighted residual factors for significantly intense reflections: 0.1684
• Weighted residual factors for all reflections included in the refinement: 0.1908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No