Information card for entry 4320102

Structure parameters

• Formula: C48 H47 B Cu P S3
• Calculated formula: C48 H47 B Cu P S3
• SMILES: [Cu]12([S](c3ccc(cc3)C)C[B](C[S]1c1ccc(cc1)C)(C[S]2c1ccc(cc1)C)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Structural Diversity in a Family of Copper(I) Thioether Complexes
• Authors of publication: Carl Ohrenberg; Louise M. Liable-Sands; Arnold L. Rheingold; Charles G. Riordan
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 4276 - 4283
• a: 26.99 ± 0.004 Å
• b: 13.864 ± 0.003 Å
• c: 24.053 ± 0.011 Å
• α: 90°
• β: 109.54 ± 0.03°
• γ: 90°
• Cell volume: 8482 ± 5 ų
• Cell temperature: 250 ± 2 K
• Ambient diffraction temperature: 250 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0676
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for all reflections: 0.1267
• Weighted residual factors for significantly intense reflections: 0.1132
• Goodness-of-fit parameter for all reflections: 1.028
• Goodness-of-fit parameter for significantly intense reflections: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No