Information card for entry 4301249

Structure parameters

• Formula: C43 H56 S2
• Calculated formula: C43 H56 S2
• SMILES: c1c(c(SSCc2ccccc2)c(c2c(C(C)C)cc(cc2C(C)C)C(C)C)cc1)c1c(cc(C(C)C)cc1C(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: 20.2602 ± 0.0011 Å
• b: 16.5482 ± 0.0009 Å
• c: 25.1995 ± 0.0014 Å
• α: 90°
• β: 113.215 ± 0.001°
• γ: 90°
• Cell volume: 7764.6 ± 0.7 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 3
• 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: 0.1256
• Residual factor for significantly intense reflections: 0.0808
• Weighted residual factors for significantly intense reflections: 0.2255
• Weighted residual factors for all reflections included in the refinement: 0.2714
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No