Crystallography Open Database

Information card for entry 1542966

Preview

Coordinates	1542966.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	DF1
Chemical name	-(8-(2-chlorophenyl)-6-isopropylthiazolo[5,4-b]thieno[3,2-e]pyridin-2-yl)phenol
Formula	C23 H17 Cl N2 O S2
Calculated formula	C23 H17 Cl N2 O S2
SMILES	Clc1c(c2c3c(sc(c3)C(C)C)nc3sc(nc23)c2c(O)cccc2)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	9.1702 ± 0.0004 Å
b	18.4101 ± 0.0009 Å
c	24.3386 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	4108.9 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0833
Residual factor for significantly intense reflections	0.0627
Weighted residual factors for significantly intense reflections	0.1646
Weighted residual factors for all reflections included in the refinement	0.1821
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	1542966.cif
180599	2016-03-30	cif/ Adding structures of 1542965, 1542966, 1542967, 1542968, 1542969 via cif-deposit CGI script.	1542966.cif