Crystallography Open Database

Information card for entry 7118329

Preview

Structure parameters

Formula	C13 H12 N2 O4 S
Calculated formula	C13 H12 N2 O4 S
SMILES	S1(=O)(=O)NC(=O)c2c1cccc2.O=n1ccccc1C
Title of publication	Very strong (-)N-X(+)(-)O-N(+) halogen bonds.
Authors of publication	Puttreddy, Rakesh; Jurček, Ondřej; Bhowmik, Sandip; Mäkelä, Toni; Rissanen, Kari
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2016
Journal volume	52
Journal issue	11
Pages of publication	2338 - 2341
a	14.1204 ± 0.001 Å
b	6.8482 ± 0.0004 Å
c	14.7897 ± 0.0013 Å
α	90°
β	112.86 ± 0.01°
γ	90°
Cell volume	1317.83 ± 0.19 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 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	0.0779
Residual factor for significantly intense reflections	0.0527
Weighted residual factors for significantly intense reflections	0.1302
Weighted residual factors for all reflections included in the refinement	0.1483
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation probe	x-ray
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7118329.cif
175886	2016-02-04	cif/ Updating files of 7118322, 7118323, 7118324, 7118325, 7118326, 7118327, 7118328, 7118329 Original log message: Adding full bibliography for 7118322--7118329.cif.	7118329.cif
173524	2016-01-06	cif/ Adding structures of 7118322, 7118323, 7118324, 7118325, 7118326, 7118327, 7118328, 7118329 via cif-deposit CGI script.	7118329.cif