Crystallography Open Database

Information card for entry 7118328

Preview

Coordinates	7118328.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H10 N2 O4 S
Calculated formula	C12 H10 N2 O4 S
SMILES	S1(=O)(=O)NC(=O)c2c1cccc2.O=n1ccccc1
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	6.8571 ± 0.0004 Å
b	8.4482 ± 0.0005 Å
c	11.3117 ± 0.0006 Å
α	98.755 ± 0.005°
β	106.766 ± 0.005°
γ	93.582 ± 0.005°
Cell volume	616.19 ± 0.06 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 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	0.0434
Residual factor for significantly intense reflections	0.0374
Weighted residual factors for significantly intense reflections	0.0969
Weighted residual factors for all reflections included in the refinement	0.1015
Goodness-of-fit parameter for all reflections included in the refinement	1.163
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
175886 (current)	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.	7118328.cif
173524	2016-01-06	cif/ Adding structures of 7118322, 7118323, 7118324, 7118325, 7118326, 7118327, 7118328, 7118329 via cif-deposit CGI script.	7118328.cif