Crystallography Open Database

Information card for entry 1542969

Preview

Coordinates	1542969.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)-4-methylbenzenesulfonamide
Formula	C30 H24 Cl N3 O2 S3
Calculated formula	C30 H24 Cl N3 O2 S3
SMILES	s1c2nc3sc(cc3c(c2nc1c1c(NS(=O)(=O)c2ccc(cc2)C)cccc1)c1c(Cl)cccc1)C(C)C
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	10.6742 ± 0.0005 Å
b	10.973 ± 0.0006 Å
c	13.2942 ± 0.0007 Å
α	112.061 ± 0.005°
β	95.45 ± 0.004°
γ	93.025 ± 0.004°
Cell volume	1429.98 ± 0.14 Å³
Cell temperature	293 ± 2 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	0.068
Residual factor for significantly intense reflections	0.0574
Weighted residual factors for significantly intense reflections	0.1593
Weighted residual factors for all reflections included in the refinement	0.1711
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
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.	1542969.cif
180599	2016-03-30	cif/ Adding structures of 1542965, 1542966, 1542967, 1542968, 1542969 via cif-deposit CGI script.	1542969.cif