Information card for entry 4301247

Structure parameters

• Formula: C72 H98 Br Cu3 S2
• Calculated formula: C72 H98 Br Cu3 S2
• SMILES: [Cu]1234[Cu]5([Cu]62([Br]1)[S]5c1c(c2c(C(C)C)cc(cc2C(C)C)C(C)C)cccc1[C]16=C(C=C(C=C1C(C)C)C(C)C)C(C)C)[S]3c1c(cccc1[C]14=C(C(C)C)C=C(C=C1C(C)C)C(C)C)c1c(cc(cc1C(C)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: 13.5485 ± 0.0008 Å
• b: 17.287 ± 0.0011 Å
• c: 28.7531 ± 0.0018 Å
• α: 90°
• β: 94.754 ± 0.001°
• γ: 90°
• Cell volume: 6711.2 ± 0.7 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: 0.0624
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No