Crystallography Open Database

Information card for entry 4518256

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Structure parameters

Formula	C16 H13 N O2 S
Calculated formula	C16 H13 N O2 S
SMILES	s1c(c2c(c(cc(c2)C)C=O)OC)nc2c1cccc2
Title of publication	Color-Tunable and ESIPT-Inspired Solid Fluorophores Based on Benzothiazole Derivatives: Aggregation-Induced Emission, Strong Solvatochromic Effect, and White Light Emission
Authors of publication	Chen, Yahui; Fang, Yu; Gu, Hao; Qiang, Jian; Li, Haidong; Fan, Jiangli; Cao, Jianfang; Wang, Fang; Lu, Sheng; Chen, Xiaoqiang
Journal of publication	ACS Applied Materials & Interfaces
Year of publication	2020
a	7.2703 ± 0.0014 Å
b	23.841 ± 0.005 Å
c	7.9637 ± 0.0015 Å
α	90°
β	102.852 ± 0.002°
γ	90°
Cell volume	1345.8 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.0452
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.1126
Weighted residual factors for all reflections included in the refinement	0.116
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4518256.cif
259205	2020-11-21	cif/ Adding structures of 4518256 via cif-deposit CGI script.	4518256.cif