Information card for entry 1574176

Structure parameters

• Common name: T-H
• Chemical name: T-H
• Formula: C26 H26 B10 S
• Calculated formula: C26 H26 B10 S
• SMILES: s1cccc1c1c2ccccc2c([C]2345[C]678(c9ccccc9)[BH]9%102[BH]2%113[BH]3%124[BH]456[BH]567[BH]789[BH]8%102[BH]267[BH]345[BH]%11%1282)c2ccccc12
• Title of publication: Solid-state temperature-dependent luminescence of C,C′-diaryl-o-carboranes based on restriction of excited-state structural relaxation
• Authors of publication: Yuhara, Kazuhiro; Tanaka, Kazuo
• Journal of publication: Chemical Science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 15
• Pages of publication: 6495 - 6506
• a: 9.459 ± 0.004 Å
• b: 11.316 ± 0.005 Å
• c: 12.775 ± 0.006 Å
• α: 109.65 ± 0.005°
• β: 100.826 ± 0.003°
• γ: 99.41 ± 0.005°
• Cell volume: 1226.3 ± 0.9 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0649
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0944
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 0.872
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No