Information card for entry 7704002

Structure parameters

• Chemical name: 4-bromo-octadecaborane
• Formula: C12 H34 B18 Br0.94 Cl0.2
• Calculated formula: C12 H34 B18 Br0.941 Cl0.1983
• Title of publication: A molecular boron cluster-based chromophore with dual emission.
• Authors of publication: Anderson, Kierstyn P.; Waddington, Mary A.; Balaich, Gary J.; Stauber, Julia M.; Bernier, Nicholas A.; Caram, Justin R.; Djurovich, Peter I.; Spokoyny, Alexander M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 45
• Pages of publication: 16245 - 16251
• a: 8.4643 ± 0.0004 Å
• b: 8.9107 ± 0.0004 Å
• c: 9.5 ± 0.0005 Å
• α: 114.489 ± 0.001°
• β: 106.946 ± 0.002°
• γ: 90.151 ± 0.002°
• Cell volume: 617.44 ± 0.05 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0362
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0804
• Weighted residual factors for all reflections included in the refinement: 0.0817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No