Information card for entry 1553702

Structure parameters

• Formula: C26 H34 B20
• Calculated formula: C26 H34 B20
• SMILES: [CH]1234[BH]567[BH]89%10[BH]%11%12%13[BH]%14%15%16[BH]2%11([BH]368%12)[C]24%16([BH]315[BH]1%142[BH]9%13%15[BH]7%1031)c1c(C#Cc2ccccc2)cc(c(C#Cc2ccccc2)c1)[C]1234[CH]567[BH]89%10[BH]%11%12%13[BH]%14%15%16[BH]%171([BH]36%14[BH]79%11%15)[BH]134[BH]258[BH]%10%133[BH]%12%16%171
• Title of publication: Modulation of luminescence chromic behaviors and environment-responsive intensity changes by substituents in bis-o-carborane-substituted conjugated molecules
• Authors of publication: Mori, Hiroki; Nishino, Kenta; Wada, Keisuke; Morisaki, Yasuhiro; Tanaka, Kazuo; Chujo, Yoshiki
• Journal of publication: Materials Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 2
• Journal issue: 3
• Pages of publication: 573
• a: 7.1876 ± 0.0012 Å
• b: 10.559 ± 0.002 Å
• c: 10.841 ± 0.002 Å
• α: 77.421 ± 0.005°
• β: 88.462 ± 0.006°
• γ: 76.313 ± 0.005°
• Cell volume: 779.9 ± 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: 0.2093
• Residual factor for significantly intense reflections: 0.1011
• Weighted residual factors for significantly intense reflections: 0.2201
• Weighted residual factors for all reflections included in the refinement: 0.2833
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No