Crystallography Open Database

Information card for entry 4033460

Preview

Coordinates	4033460.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H15 N3 O3 S2
Calculated formula	C17 H15 N3 O3 S2
SMILES	c1(ccc(c2c(c3ccccc3)nc(N3CCOCC3)s2)s1)N(=O)=O
Title of publication	Computational Design, Synthesis, and Structure Property Evaluation of 1,3-Thiazole-Based Color-Tunable Multi-heterocyclic Small Organic Fluorophores as Multifunctional Molecular Materials.
Authors of publication	Radhakrishnan, Rakesh; Sreejalekshmi, K. G.
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	7
Pages of publication	3453 - 3466
a	6.97 ± 0.0003 Å
b	10.2932 ± 0.0005 Å
c	23.6169 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	1694.36 ± 0.14 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0334
Residual factor for significantly intense reflections	0.0292
Weighted residual factors for significantly intense reflections	0.0741
Weighted residual factors for all reflections included in the refinement	0.079
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
227601 (current)	2019-11-12	cif/ Updating files of 4033460 Original log message: Adding full bibliography for 4033460.cif.	4033460.cif
205924	2018-01-31	cif/ Adding structures of 4033460 via cif-deposit CGI script.	4033460.cif