Crystallography Open Database

Information card for entry 1542968

Preview

Coordinates	1542968.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	N-(2-(8-(2-chlorophenyl)-6-isopropylthiazolo[5,4-b]thieno[3,2-e]pyridin-2-yl)phenyl)methanesulfonamide
Formula	C24 H20 Cl N3 O2 S3
Calculated formula	C24 H20 Cl N3 O2 S3
SMILES	Clc1c(c2c3cc(sc3nc3sc(nc23)c2c(NS(=O)(=O)C)cccc2)C(C)C)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	9.5948 ± 0.0006 Å
b	10.3128 ± 0.0007 Å
c	12.0188 ± 0.0008 Å
α	87.285 ± 0.005°
β	86.081 ± 0.005°
γ	83.966 ± 0.005°
Cell volume	1178.93 ± 0.13 Å³
Cell temperature	293 ± 10 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0756
Residual factor for significantly intense reflections	0.0651
Weighted residual factors for significantly intense reflections	0.1708
Weighted residual factors for all reflections included in the refinement	0.182
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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.	1542968.cif
180599	2016-03-30	cif/ Adding structures of 1542965, 1542966, 1542967, 1542968, 1542969 via cif-deposit CGI script.	1542968.cif