Crystallography Open Database

Information card for entry 7234555

Preview

Coordinates	7234555.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H22 N4 O5 S2
Calculated formula	C20 H22 N4 O5 S2
SMILES	s1c(nc(OCC(=O)OC)c1c1ccc(S(=O)(=O)N(CC)CC)cc1)c1nccnc1
Title of publication	Tuning the polarity and surface activity of hydroxythiazoles - extending the applicability of highly fluorescent self-assembling chromophores to supra-molecular photonic structures
Authors of publication	S. H. Habenicht; S. Schramm; S. Fischer; T. Sachse; F. Herrmann-Westendorf; A. Bellmann; B. Dietzek; M. Presselt; D. Weiss; R. Beckert; H. Gorls
Journal of publication	Journal of Materials Chemistry C
Year of publication	2016
Journal volume	4
Pages of publication	958 - 971
a	7.0339 ± 0.0001 Å
b	12.5011 ± 0.0003 Å
c	12.5338 ± 0.0003 Å
α	76.065 ± 0.001°
β	89.022 ± 0.001°
γ	75.506 ± 0.001°
Cell volume	1034.54 ± 0.04 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0339
Residual factor for significantly intense reflections	0.0316
Weighted residual factors for significantly intense reflections	0.0794
Weighted residual factors for all reflections included in the refinement	0.0817
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
219289 (current)	2019-10-11	cif/ Adding structures of 7234554, 7234555 via cif-deposit CGI script.	7234555.cif