Information card for entry 7246641

Structure parameters

• Formula: C18 H20 B10
• Calculated formula: C18 H20 B10
• SMILES: c12c(ccc3c1[B]1456[BH]789[BH]%10%115[C]5%121([CH]1%134[BH]4%145[BH]5%15%13[BH]%137([BH]6815)[BH]19%10[BH]%11%124[BH]%14%15%131)c1ccccc31)cccc2
• Title of publication: Tuning of the height of energy barrier between locally-excited and charge transfer states by altering the fusing position of <i>o</i>-carborane in phenylnaphthalene.
• Authors of publication: Ochi, Junki; Yanagihara, Takumi; Tanaka, Kazuo; Chujo, Yoshiki
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 16
• Pages of publication: 11839 - 11844
• a: 10.943 ± 0.003 Å
• b: 11.516 ± 0.003 Å
• c: 14.661 ± 0.004 Å
• α: 90°
• β: 90.013 ± 0.005°
• γ: 90°
• Cell volume: 1847.6 ± 0.9 ų
• Cell temperature: 143 K
• Ambient diffraction temperature: 143 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0835
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.1318
• Weighted residual factors for all reflections included in the refinement: 0.1435
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No