Information card for entry 7713017

Structure parameters

• Formula: C44 H46 B20
• Calculated formula: C44 H46 B20
• SMILES: [BH]1234[BH]567[BH]891[BH]1%102[BH]2%119[BH]968[BH]685[BH]5%12%13[BH]12([BH]%11965)[C]3%10%12(c1c2ccccc2c(c2ccccc12)c1c2ccccc2c(c2ccccc12)[C]1235[BH]69%10[BH]%11%121[BH]1%146[BH]6%159[BH]9%16%17[BH]%1816[BH]1%11%14[BH]62%12[BH]39([BH]%16%1816)[C]5%10%15%17c1ccccc1)[C]478%13c1ccccc1
• Title of publication: High radiative efficiency based on intramolecular charge transfer in 9,9’–bianthracene–ortho–carboranyl luminophore
• Authors of publication: Kim, Mingi; Yi, Sanghee; Kim, Dongwook; Shin, Ilsup; Seo, Yung Ju; You, Dong Kyun; Ryu, Chan Hee; Lee, Kang Mun
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 11.9622 ± 0.0007 Å
• b: 13.4561 ± 0.0008 Å
• c: 14.6657 ± 0.0009 Å
• α: 75.096 ± 0.002°
• β: 73.81 ± 0.002°
• γ: 79.007 ± 0.002°
• Cell volume: 2172.7 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1536
• Residual factor for significantly intense reflections: 0.0804
• Weighted residual factors for significantly intense reflections: 0.1686
• Weighted residual factors for all reflections included in the refinement: 0.2004
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No