Crystallography Open Database

Information card for entry 1554237

Preview

Coordinates	1554237.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H20 S
Calculated formula	C25 H20 S
SMILES	Cc1sc(cc1)c1ccc(C=C(c2ccccc2)c2ccccc2)cc1
Title of publication	Recyclable mechanoluminescent luminogen: different polymorphs, different self-assembly effects of the thiophene moiety and recovered molecular packing via simple thermal-treatment
Authors of publication	Wang, Can; Yu, Yun; Chai, Zhaofei; He, Fangdi; Wu, Chaozheng; Gong, Yanbin; Han, Mengmeng; Li, Qianqian; Li, Zhen
Journal of publication	Materials Chemistry Frontiers
Year of publication	2019
Journal volume	3
Journal issue	1
Pages of publication	32
a	5.988 ± 0.003 Å
b	7.36 ± 0.004 Å
c	45.02 ± 0.02 Å
α	90°
β	90°
γ	90°
Cell volume	1984.1 ± 1.7 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0781
Residual factor for significantly intense reflections	0.0663
Weighted residual factors for significantly intense reflections	0.1553
Weighted residual factors for all reflections included in the refinement	0.1613
Goodness-of-fit parameter for all reflections included in the refinement	1.097
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
237047 (current)	2019-11-24	cif/ Adding structures of 1554237 via cif-deposit CGI script.	1554237.cif