Information card for entry 4517388

Structure parameters

• Formula: C27 H29 B Br2
• Calculated formula: C27 H29 B Br2
• SMILES: Brc1ccc2B(c3c(c2c1)cc(Br)cc3)c1c(cc(cc1C(C)C)C(C)C)C(C)C
• Title of publication: Tunable Conjugated Organoborane Oligomers for Visible-Light-Driven Hydrogen Evolution
• Authors of publication: Ru, Chenglong; Wei, Qiuyu; Chen, Wenhao; Guan, Qiye; Zhang, Qianqian; Ling, Yuan; Tao, Chunlan; Qin, Dongdong; Wu, Jincai; Pan, Xiaobo
• Journal of publication: ACS Energy Letters
• Year of publication: 2020
• Journal volume: 5
• Journal issue: 2
• Pages of publication: 669 - 675
• a: 9.1165 ± 0.0008 Å
• b: 10.8798 ± 0.0013 Å
• c: 13.0957 ± 0.0015 Å
• α: 73.946 ± 0.01°
• β: 88.38 ± 0.008°
• γ: 77.43 ± 0.009°
• Cell volume: 1217.6 ± 0.2 ų
• Cell temperature: 181 ± 13 K
• Ambient diffraction temperature: 181 ± 13 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.063
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.0871
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No