Information card for entry 4116071

Structure parameters

• Common name: 00122
• Chemical name: L(iPr)Cu(SCPh2CH2SCH3) * (C2H5)2O
• Formula: C44 H56 Cu N2 S2
• Calculated formula: C44 H56 Cu N2 S2
• SMILES: [Cu]12(SC(C[S]1C)(c1ccccc1)c1ccccc1)[N](=C(C)C=C(N2c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: A Structural Model of the Type 1 Copper Protein Active Site: N2S(thiolate)S(thioether) Ligation in a Cu(II) Complex
• Authors of publication: Patrick L. Holland; William B. Tolman
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2000
• Journal volume: 122
• Pages of publication: 6331 - 6332
• a: 31.7444 ± 0.0015 Å
• b: 31.7444 ± 0.0015 Å
• c: 23.6164 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 20610 ± 1.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.12
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1083
• Weighted residual factors for all reflections included in the refinement: 0.1271
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No