Crystallography Open Database

Information card for entry 4038950

Preview

Coordinates	4038950.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	6,16,25-trithia-5,7,15,17,24,26-hexaazaoctacyclo [9.9.9.02,10.04,8.012,20.014,18.021,29.023,27]nonacosa -2,4,7,9,12,14,17,19,21,23,26,28-dodecaene dimethyl sulfoxide solvate
Formula	C20 H8 N6 S3
Calculated formula	C20 H8 N6 S3
Title of publication	Molecular Organization of 2,1,3-Benzothiadiazoles in the Solid State.
Authors of publication	Langis-Barsetti, Sophie; Maris, Thierry; Wuest, James D.
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Pages of publication	5034 - 5045
a	16.3407 ± 0.0003 Å
b	16.3407 ± 0.0003 Å
c	19.0557 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	5088.22 ± 0.17 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	122
Hermann-Mauguin space group symbol	I -4 2 d
Hall space group symbol	I -4 2bw
Residual factor for all reflections	0.0377
Residual factor for significantly intense reflections	0.036
Weighted residual factors for significantly intense reflections	0.1051
Weighted residual factors for all reflections included in the refinement	0.1066
Goodness-of-fit parameter for all reflections included in the refinement	1.106
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
260369 (current)	2021-01-02	cif/ Adding structures of 4038950 via cif-deposit CGI script.	4038950.cif