Information card for entry 4301241

Structure parameters

• Formula: C54 H64 Cu P S
• Calculated formula: C54 H64 Cu P S
• 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)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 17.6153 ± 0.0012 Å
• b: 14.4626 ± 0.0011 Å
• c: 19.9314 ± 0.0015 Å
• α: 90°
• β: 108.956 ± 0.001°
• γ: 90°
• Cell volume: 4802.4 ± 0.6 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0973
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1231
• Weighted residual factors for all reflections included in the refinement: 0.1426
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No