Information card for entry 4329439

Structure parameters

• Formula: C22 H16 O S
• Calculated formula: C22 H16 O S
• SMILES: S(C(=O)C)C12c3c(C(c4c1cccc4)c1c2cccc1)cccc3
• Title of publication: Synthesis and Structures of Cuprous Triptycylthiolate Complexes
• Authors of publication: Skylar J. Ferrara; Joel T. Mague; James P. Donahue
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 6567 - 6576
• a: 27.442 ± 0.009 Å
• b: 13.748 ± 0.004 Å
• c: 8.789 ± 0.003 Å
• α: 90°
• β: 96.499 ± 0.005°
• γ: 90°
• Cell volume: 3294.5 ± 1.8 ų
• Cell temperature: 373 ± 2 K
• Ambient diffraction temperature: 373 ± 2 K
• Number of distinct elements: 4
• 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: 0.048
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1047
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No