Crystallography Open Database

Information card for entry 1503216

Preview

Coordinates	1503216.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	pyrSO2
Formula	C16 H8 N2 O2 S
Calculated formula	C16 H8 N2 O2 S
SMILES	C12C(c3cccc4ccc5cccc1c5c34)=NS(=O)(=O)N=2
Title of publication	Synthesis of π-extended thiadiazole (oxides) and their electronic properties.
Authors of publication	Linder, Thomas; Badiola, Eider; Baumgartner, Thomas; Sutherland, Todd C.
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	20
Pages of publication	4520 - 4523
a	11.4588 ± 0.0006 Å
b	15.8146 ± 0.0006 Å
c	6.8807 ± 0.0003 Å
α	90°
β	102.5 ± 0.003°
γ	90°
Cell volume	1217.34 ± 0.1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.1479
Residual factor for significantly intense reflections	0.1121
Weighted residual factors for significantly intense reflections	0.3073
Weighted residual factors for all reflections included in the refinement	0.3323
Goodness-of-fit parameter for all reflections included in the refinement	1.23
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1503216.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503216.cif
37097	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503212, 1503213, 1503214, 1503215, 1503216 via cif-deposit CGI script.	1503216.cif