Information card for entry 1574175

Structure parameters

• Common name: Br-Br
• Chemical name: Br-Br
• Formula: C22 H22 B10 Br2
• Calculated formula: C22 H22 B10 Br2
• SMILES: Brc1c2ccccc2c([C]2345[C]678(c9ccc(Br)cc9)[BH]9%102[BH]2%116[BH]6%127[BH]738[BH]384[BH]459[BH]5%102[BH]284[BH]673[BH]%11%1252)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: 30.14 ± 0.007 Å
• b: 10.366 ± 0.002 Å
• c: 17.799 ± 0.004 Å
• α: 90°
• β: 123.658 ± 0.002°
• γ: 90°
• Cell volume: 4628.7 ± 1.7 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 4
• 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: 0.0421
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0611
• Weighted residual factors for all reflections included in the refinement: 0.0631
• Goodness-of-fit parameter for all reflections included in the refinement: 0.824
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No