Information card for entry 7235018

Structure parameters

• Formula: C34 H34 Br2
• Calculated formula: C34 H34 Br2
• SMILES: Brc1ccc(C(=C(c2ccc(cc2)C(C)(C)C)c2ccc(C(C)(C)C)cc2)c2ccc(Br)cc2)cc1
• Title of publication: Pyrene-based blue AIEgens: tunable intramolecular conjugation, good hole mobility and reversible mechanochromism
• Authors of publication: Jie Yang; Qingxun Guo; Xiaodong Wen; Xuming Gao; Qian Peng; Qianqian Li; Dongge Ma; Zhen Li
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2016
• Journal volume: 4
• Pages of publication: 8506 - 8513
• a: 10.167 ± 0.011 Å
• b: 10.88 ± 0.011 Å
• c: 14.496 ± 0.015 Å
• α: 73.632 ± 0.013°
• β: 79.944 ± 0.012°
• γ: 89.367 ± 0.013°
• Cell volume: 1514 ± 3 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: 0.1025
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1352
• Weighted residual factors for all reflections included in the refinement: 0.1494
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No