Crystallography Open Database

Information card for entry 4511771

Preview

Coordinates	4511771.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H5 N2 S2
Calculated formula	C7 H5 N2 S2
SMILES	S1S[N]C(=N1)c1ccccc1
Title of publication	Dithiadiazolyl Radicals—Structures and Charge Densities of Their Crystals and Co-Crystal
Authors of publication	Domagała, Sławomir; Kosc, Krzysztof; Robinson, Sean W.; Haynes, Delia A.; Woźniak, Krzysztof
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	9
Pages of publication	4834
a	5.6515 ± 0.0002 Å
b	15.9119 ± 0.0004 Å
c	32.7063 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	2941.15 ± 0.15 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	4
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	0.0132
Residual factor for significantly intense reflections	0.0132
Weighted residual factors for significantly intense reflections	0.0134
Weighted residual factors for all reflections included in the refinement	0.0134
Goodness-of-fit parameter for all reflections included in the refinement	1.662
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4511771.cif
122874	2014-09-06	cif/ Updating files of 4511771, 4511772, 4511773 Original log message: Adding full bibliography for 4511771--4511773.cif.	4511771.cif
122244	2014-08-20	cif/ Adding structures of 4511771, 4511772, 4511773 via cif-deposit CGI script.	4511771.cif