Crystallography Open Database

Information card for entry 7226203

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Structure parameters

Formula	C19 H12 O2 S
Calculated formula	C19 H12 O2 S
SMILES	O=C(C)c1sc(cc1)c1cc2C(=O)c3ccccc3c2cc1
Title of publication	Symmetric and unsymmetric thienyl-substituted fluorenone dyes: static excimer-induced emission enhancement
Authors of publication	Xu, Fan; Yuan, Maosen; Wang, Wenji; Du, Xianchao; Wang, Hui; Li, Na; Yu, Ruijin; Du, Zhenting; Wang, Jinyi
Journal of publication	RSC Adv.
Year of publication	2016
a	6.109 ± 0.0006 Å
b	7.6441 ± 0.0007 Å
c	15.5179 ± 0.0014 Å
α	98.759 ± 0.002°
β	99.355 ± 0.002°
γ	96.627 ± 0.001°
Cell volume	699.34 ± 0.11 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1303
Residual factor for significantly intense reflections	0.103
Weighted residual factors for significantly intense reflections	0.269
Weighted residual factors for all reflections included in the refinement	0.2914
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7226203.cif
185732	2016-08-10	cif/ Adding structures of 7226203 via cif-deposit CGI script.	7226203.cif