Information card for entry 7246640

Structure parameters

• Formula: C18 H20 B10
• Calculated formula: C18 H20 B10
• SMILES: c12c(c3[C]4567[CH]89%10[BH]%11%126[BH]6%135[BH]5%144[BH]4%15%13[BH]%13%116[BH]6%11%15[BH]%15%144[B]785(c4c(c3cc1)cccc4)[BH]96%15[BH]%10%12%13%11)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: 10.227 ± 0.005 Å
• b: 13.29 ± 0.008 Å
• c: 14.005 ± 0.007 Å
• α: 105.691 ± 0.01°
• β: 95.959 ± 0.008°
• γ: 90.075 ± 0.009°
• Cell volume: 1821.8 ± 1.7 ų
• Cell temperature: 143 K
• Ambient diffraction temperature: 143 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: 0.212
• Residual factor for significantly intense reflections: 0.1185
• Weighted residual factors for significantly intense reflections: 0.2348
• Weighted residual factors for all reflections included in the refinement: 0.2859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No