Crystallography Open Database

Information card for entry 7234554

Preview

Coordinates	7234554.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H21 N3 O3 S2
Calculated formula	C19 H21 N3 O3 S2
SMILES	s1c(nc(OC)c1c1ccc(S(=O)(=O)N(CC)CC)cc1)c1ncccc1
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	22.1463 ± 0.0003 Å
b	10.5116 ± 0.0001 Å
c	8.1653 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	1900.83 ± 0.04 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0222
Residual factor for significantly intense reflections	0.0217
Weighted residual factors for significantly intense reflections	0.0588
Weighted residual factors for all reflections included in the refinement	0.0593
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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.	7234554.cif