Information card for entry 1557214

Structure parameters

• Formula: C29 H21 N
• Calculated formula: C29 H21 N
• SMILES: c12ccccc1cc1ccccc1c2/C=C/c1cccc(c1)/C=C/c1cnccc1
• Title of publication: Polymorph-Dependent Multicolor-Switchable Mechanofluorochromism of 1-(9-Anthryl)vinyl-3-(3-pyridyl)vinylbenzene: Molecular Conformation versus Intermolecular Interaction
• Authors of publication: Li, Ye-Xin; Chen, You-Gui; Yu, Zhen-Feng; Yang, Xiao-Feng; Nie, Yong; Cui, Yu; Sun, Guo-Xin
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2020
• a: 27.4933 ± 0.0011 Å
• b: 27.4933 ± 0.0011 Å
• c: 5.8624 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4431.3 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 3
• Space group number: 85
• Hermann-Mauguin space group symbol: P 4/n :2
• Hall space group symbol: -P 4a
• Residual factor for all reflections: 0.0676
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1395
• Weighted residual factors for all reflections included in the refinement: 0.1539
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No