Crystallography Open Database

Information card for entry 7234137

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Structure parameters

Formula	C28 H21 N O
Calculated formula	C28 H21 N O
SMILES	O(c1ccc(c2ccc(C(=C(c3ccccc3)c3ccccc3)C#N)cc2)cc1)C
Title of publication	Polymorphic crystals and their luminescence switching of triphenylacrylonitrile derivatives upon solvent vapour, mechanical, and thermal stimuli
Authors of publication	Yujian Zhang; Qingbao Song; Kai Wang; Wengang Mao; Feng Cao; Jingwei Sun; Lingling Zhan; Yaokang Lv; Yuguang Ma; Bo Zou; Cheng Zhang
Journal of publication	Journal of Materials Chemistry C
Year of publication	2015
Journal volume	3
Pages of publication	3049 - 3054
a	9.9696 ± 0.0001 Å
b	43.1553 ± 0.0003 Å
c	10.0811 ± 0.0001 Å
α	90°
β	98.764 ± 0.001°
γ	90°
Cell volume	4286.66 ± 0.07 Å³
Cell temperature	301 ± 2 K
Ambient diffraction temperature	301 ± 2 K
Number of distinct elements	4
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	0.0453
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for significantly intense reflections	0.1294
Weighted residual factors for all reflections included in the refinement	0.1322
Goodness-of-fit parameter for all reflections included in the refinement	0.999
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301866 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure.	7234137.cif
218819	2019-09-25	cif/ Adding structures of 7234135, 7234136, 7234137 via cif-deposit CGI script.	7234137.cif