Information card for entry 4301244

Structure parameters

• Formula: C47 H69 Cu N2 S2
• Calculated formula: C47 H69 Cu N2 S2
• SMILES: [Cu]12(Sc3c(c4c(C(C)C)cc(cc4C(C)C)C(C)C)cccc3[c]31[c]2(cc(cc3C(C)C)C(C)C)C(C)C)[S]=c1n(c(c(n1C(C)C)C)C)C(C)C
• Title of publication: A Series of Mononuclear Quasi-Two-Coordinate Copper(I) Complexes Employing a Sterically Demanding Thiolate Ligand
• Authors of publication: Stanislav Groysman; R. H. Holm
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 621 - 627
• a: 13.676 ± 0.003 Å
• b: 19.847 ± 0.004 Å
• c: 17.741 ± 0.003 Å
• α: 90°
• β: 104.665 ± 0.004°
• γ: 90°
• Cell volume: 4658.5 ± 1.6 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0917
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.115
• Weighted residual factors for all reflections included in the refinement: 0.1368
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No