Information card for entry 4116254

Structure parameters

• Common name: 99169
• Chemical name: A(DIPP)CuSDMP
• Formula: C37 H50 Cu N2 S
• Calculated formula: C37 H50 Cu N2 S
• SMILES: [Cu]1(N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)Sc1c(cccc1C)C
• Title of publication: Spectroscopic and Electronic Structural Studies of Blue Copper Model Complexes. 2. Comparison of Three- and Four-Coordinate Cu(II)-Thiolate Complexes and Fungal Laccase
• Authors of publication: David W. Randall; Serena DeBeer George; Patrick L. Holland; Britt Hedman; Keith O. Hodgson; William B. Tolman; Edward I. Solomon
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2000
• Journal volume: 122
• Pages of publication: 11632 - 11648
• a: 11.3523 ± 0.0002 Å
• b: 17.0133 ± 0.0003 Å
• c: 18.3511 ± 0.0002 Å
• α: 90°
• β: 103.49 ± 0.001°
• γ: 90°
• Cell volume: 3446.55 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.044
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for all reflections: 0.0774
• Weighted residual factors for significantly intense reflections: 0.0727
• Goodness-of-fit parameter for all reflections: 1.033
• Goodness-of-fit parameter for significantly intense reflections: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No