Information card for entry 1574177

Structure parameters

• Common name: Br-H
• Chemical name: Br-H
• Formula: C22 H23 B10 Br
• Calculated formula: C22 H23 B10 Br
• SMILES: Brc1c2ccccc2c(c2ccccc12)[C]1234[C]567(c8ccccc8)[BH]891[BH]1%105[BH]5%116[BH]627[BH]273[BH]348[BH]491[BH]173[BH]562[BH]%10%1141
• 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: 30.08 ± 0.008 Å
• b: 10.105 ± 0.003 Å
• c: 17.857 ± 0.005 Å
• α: 90°
• β: 124.97 ± 0.003°
• γ: 90°
• Cell volume: 4448 ± 2 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: 0.0486
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.1031
• Weighted residual factors for all reflections included in the refinement: 0.1153
• Goodness-of-fit parameter for all reflections included in the refinement: 0.777
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No