Crystallography Open Database

Information card for entry 1542967

Preview

Coordinates	1542967.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4-(8-(2-chlorophenyl)-6-isopropylthiazolo[5,4-b]thieno[3,2-e]pyridin-2-yl)-3-hydroxybenzonitrile
Formula	C24 H16 Cl N3 O S2
Calculated formula	C24 H16 Cl N3 O S2
SMILES	Clc1c(c2c3nc(sc3nc3sc(cc23)C(C)C)c2c(O)cc(C#N)cc2)cccc1
Title of publication	An arch-bridge-type fluorophore for bridging the gap between aggregation-caused quenching (ACQ) and aggregation-induced emission (AIE)
Authors of publication	Huang, Manna; Yu, Ruina; Xu, Ke; Ye, Shuxian; Kuang, Shi; Zhu, Xinhai; Wan, Yiqian
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	7
Pages of publication	4485
a	14.1636 ± 0.0004 Å
b	7.6109 ± 0.0002 Å
c	20.6614 ± 0.0005 Å
α	90°
β	103.485 ± 0.003°
γ	90°
Cell volume	2165.85 ± 0.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.0536
Residual factor for significantly intense reflections	0.0444
Weighted residual factors for significantly intense reflections	0.1225
Weighted residual factors for all reflections included in the refinement	0.1325
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
185131 (current)	2016-08-07	cif/ Updating files of 1542965, 1542966, 1542967, 1542968, 1542969 Original log message: Adding full bibliography for 1542965--1542969.cif.	1542967.cif
180599	2016-03-30	cif/ Adding structures of 1542965, 1542966, 1542967, 1542968, 1542969 via cif-deposit CGI script.	1542967.cif