Information card for entry 1575717

Structure parameters

• Formula: C12 H16 B10 S2
• Calculated formula: C12 H16 B10 S2
• Title of publication: The photoluminescence behaviour of monosubstituted non-benzenoid polycyclic-aromatic-substituted <i>ortho</i>-carboranes.
• Authors of publication: Marsh, Adam V.; White, Andrew J. P.; Heeney, Martin
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2025
• Journal volume: 61
• Journal issue: 83
• Pages of publication: 16222 - 16225
• a: 7.0366 ± 0.0002 Å
• b: 9.8201 ± 0.0004 Å
• c: 23.1446 ± 0.0009 Å
• α: 90°
• β: 96.026 ± 0.003°
• γ: 90°
• Cell volume: 1590.46 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0745
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1363
• Weighted residual factors for all reflections included in the refinement: 0.1505
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No