Crystallography Open Database

Information card for entry 1557215

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Structure parameters

Formula	C29 H21 N
Calculated formula	C29 H21 N
SMILES	n1cccc(/C=C/c2cc(/C=C/c3c4ccccc4cc4ccccc34)ccc2)c1
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	5.5332 ± 0.001 Å
b	11.857 ± 0.002 Å
c	31.179 ± 0.006 Å
α	90°
β	90.172 ± 0.003°
γ	90°
Cell volume	2045.6 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0824
Residual factor for significantly intense reflections	0.05
Weighted residual factors for significantly intense reflections	0.1423
Weighted residual factors for all reflections included in the refinement	0.1664
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	1557215.cif
247506	2020-02-04	cif/ Adding structures of 1557215 via cif-deposit CGI script.	1557215.cif