Crystallography Open Database

Information card for entry 1557214

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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 Å³
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 F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1557214.cif
247505	2020-02-04	cif/ Adding structures of 1557214 via cif-deposit CGI script.	1557214.cif