Information card for entry 2235170

Structure parameters

• Chemical name: 4,5-Dibromo-2,7-di-<i>tert</i>-butyl-9,9-dimethyl-9<i>H</i>-thioxanthene
• Formula: C23 H28 Br2 S
• Calculated formula: C23 H28 Br2 S
• SMILES: Brc1cc(cc2C(c3cc(cc(Br)c3Sc12)C(C)(C)C)(C)C)C(C)(C)C
• Title of publication: 4,5-Dibromo-2,7-di-<i>tert</i>-butyl-9,9-dimethyl-9<i>H</i>-thioxanthene
• Authors of publication: Rubio, Omayra H.; Fuentes de Arriba, Angel L.; Sanz, Francisca; Muniz, Francisco M.; Morán, Joaquín R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1814
• a: 21.8234 ± 0.0002 Å
• b: 21.8234 Å
• c: 18.8025 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8954.9 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 110
• Hermann-Mauguin space group symbol: I 41 c d
• Hall space group symbol: I 4bw -2c
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1114
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes