Information card for entry 4036908

Structure parameters

• Formula: C18 H10 Br2
• Calculated formula: C18 H10 Br2
• SMILES: c1(Br)ccc2cc3ccc4cc(Br)ccc4c3cc2c1
• Title of publication: One-Pot Synthesis of Tetraphene and Construction of Expanded Conjugated Aromatics.
• Authors of publication: Wang, Jianbo; Yao, Jinzhong; Wang, Hailong; Chen, Hao; Dong, Jingcheng; Zhou, Hongwei
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 12
• Pages of publication: 5250 - 5255
• a: 13.3649 ± 0.0019 Å
• b: 28.6 ± 0.003 Å
• c: 7.4174 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2835.2 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.2003
• Residual factor for significantly intense reflections: 0.1149
• Weighted residual factors for significantly intense reflections: 0.2679
• Weighted residual factors for all reflections included in the refinement: 0.3118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No