Information card for entry 4329437

Structure parameters

• Chemical name: 9-(tert-butylthio)anthracene
• Formula: C18 H18 S
• Calculated formula: C18 H18 S
• SMILES: S(c1c2ccccc2cc2ccccc12)C(C)(C)C
• 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: 25.5463 ± 0.0012 Å
• b: 6.9794 ± 0.0003 Å
• c: 17.7731 ± 0.0008 Å
• α: 90°
• β: 116.824 ± 0.001°
• γ: 90°
• Cell volume: 2827.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0418
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.0999
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No