Information card for entry 4116070

Structure parameters

• Common name: 00104
• Chemical name: A(iPr)CuSCPh2(CH2OCH3)
• Formula: C44 H56 Cu N2 O S
• Calculated formula: C44 H56 Cu N2 O S
• SMILES: [Cu]1(N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)SC(COC)(c1ccccc1)c1ccccc1
• 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: 8.9674 ± 0.0005 Å
• b: 11.8249 ± 0.0006 Å
• c: 37.037 ± 0.002 Å
• α: 90°
• β: 92.577 ± 0.001°
• γ: 90°
• Cell volume: 3923.4 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1083
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.1263
• Weighted residual factors for all reflections included in the refinement: 0.14
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No