Crystallography Open Database

Information card for entry 4511773

Preview

Coordinates	4511773.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H5 F5 N4 S4
Calculated formula	C14 H5 F5 N4 S4
SMILES	S1S[N]C(=N1)c1ccccc1.S1S[N]C(=N1)c1c(F)c(F)c(F)c(F)c1F
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	11.3455 ± 0.0004 Å
b	11.6462 ± 0.0004 Å
c	12.1589 ± 0.0005 Å
α	90°
β	94.707 ± 0.002°
γ	90°
Cell volume	1601.16 ± 0.1 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 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	0.0122
Residual factor for significantly intense reflections	0.0122
Weighted residual factors for significantly intense reflections	0.0085
Weighted residual factors for all reflections included in the refinement	0.0085
Goodness-of-fit parameter for all reflections included in the refinement	1.611
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
179664 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/17.	4511773.cif
122874	2014-09-06	cif/ Updating files of 4511771, 4511772, 4511773 Original log message: Adding full bibliography for 4511771--4511773.cif.	4511773.cif
122244	2014-08-20	cif/ Adding structures of 4511771, 4511772, 4511773 via cif-deposit CGI script.	4511773.cif