Information card for entry 7218069

Structure parameters

• Formula: C56 H58 Br2
• Calculated formula: C56 H58 Br2
• SMILES: Brc1cc2c(cc1)c1c(cc(cc1)C(=C(\c1ccc3c(c1)C(CCCC)(CCCC)c1cc(Br)ccc31)c1ccccc1)\c1ccccc1)C2(CCCC)CCCC
• Title of publication: The effect of mechano-stimuli on the amorphous-to-crystalline transition of mechanochromic luminescent materials
• Authors of publication: Lv, Yun; Liu, Yang; Ye, Xin; Liu, Guangfeng; Tao, Xutang
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 3
• Pages of publication: 526
• a: 8.6456 ± 0.0016 Å
• b: 12.31 ± 0.002 Å
• c: 22.758 ± 0.004 Å
• α: 98.677 ± 0.002°
• β: 92.478 ± 0.002°
• γ: 104.114 ± 0.002°
• Cell volume: 2314 ± 0.7 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: 0.117
• Residual factor for significantly intense reflections: 0.0781
• Weighted residual factors for significantly intense reflections: 0.1845
• Weighted residual factors for all reflections included in the refinement: 0.2075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No