Crystallography Open Database

Information card for entry 4029337

Preview

Coordinates	4029337.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H21 N3 O4 S
Calculated formula	C24 H21 N3 O4 S
SMILES	[S-]c1n(c2ccc(OC)cc2)c([n+](c1c1cccc(N(=O)=O)c1)C)c1ccc(OC)cc1
Title of publication	Stepwise Formation of 1,3-Diazolium-4-thiolates by Münchnone Cycloadditions: Promising Candidates for Nonlinear Optics.
Authors of publication	Cantillo, David; Avalos, Martín; Babiano, Reyes; Cintas, Pedro; Jiménez, José L; Light, Mark E.; Palacios, Juan C.; Porro, Rocío
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	9
Pages of publication	4201 - 4205
a	12.2636 ± 0.0001 Å
b	9.7059 ± 0.0001 Å
c	18.4895 ± 0.0002 Å
α	90°
β	101.565 ± 0.001°
γ	90°
Cell volume	2156.11 ± 0.04 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0446
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.088
Weighted residual factors for all reflections included in the refinement	0.0927
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
178472 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/93.	4029337.cif
112779	2014-05-04	cif/ Updating files of 4029336, 4029337 Original log message: Adding full bibliography for 4029336--4029337.cif.	4029337.cif
111390	2014-04-22	cif/ Adding structures of 4029337 via cif-deposit CGI script.	4029337.cif