Crystallography Open Database

Information card for entry 1557213

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Structure parameters

Formula	C29 H21 N
Calculated formula	C29 H21 N
SMILES	n1cc(/C=C/c2cccc(/C=C/c3c4ccccc4cc4c3cccc4)c2)ccc1
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	16.841 ± 0.002 Å
b	5.9463 ± 0.0012 Å
c	21.001 ± 0.004 Å
α	90°
β	96.31 ± 0.013°
γ	90°
Cell volume	2090.3 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1752
Residual factor for significantly intense reflections	0.0856
Weighted residual factors for significantly intense reflections	0.207
Weighted residual factors for all reflections included in the refinement	0.2621
Goodness-of-fit parameter for all reflections included in the refinement	1.11
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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.	1557213.cif
247504	2020-02-04	cif/ Adding structures of 1557213 via cif-deposit CGI script.	1557213.cif