Information card for entry 1518984

Structure parameters

• Formula: C45 H31 Cl3
• Calculated formula: C45 H31 Cl3
• SMILES: ClC(Cl)Cl.C1(c2ccccc2C(c2cc3ccccc3cc12)=C(c1ccccc1)c1ccccc1)=C(c1ccccc1)c1ccccc1
• Title of publication: Aggregation-induced emission and aggregation-promoted photochromism of bis(diphenylmethylene)dihydroacenes
• Authors of publication: He, Zikai; Shan, Liang; Mei, Ju; Wang, Hong; Lam, Jacky W. Y.; Sung, Herman H. Y.; Williams, Ian D.; Gu, Xiao; Miao, Qian; Tang, Ben Zhong
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 6
• Pages of publication: 3538
• a: 9.6681 ± 0.0002 Å
• b: 17.2389 ± 0.0004 Å
• c: 20.8625 ± 0.0005 Å
• α: 90°
• β: 90.222 ± 0.002°
• γ: 90°
• Cell volume: 3477.07 ± 0.14 ų
• Cell temperature: 173.1 ± 0.5 K
• Ambient diffraction temperature: 173.1 ± 0.5 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0876
• Residual factor for significantly intense reflections: 0.0779
• Weighted residual factors for significantly intense reflections: 0.1766
• Weighted residual factors for all reflections included in the refinement: 0.1815
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No