Crystallography Open Database

Information card for entry 4038952

Preview

Coordinates	4038952.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	bis(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(10),3,8,12(20),13,18,21(29),22,27-nonaene) C70 fullerene carbon disulfide solvate
Formula	C113 H16 N12 S12
Calculated formula	C112.976 H16 N12 S12
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	19.504 ± 0.0003 Å
b	19.504 ± 0.0003 Å
c	19.504 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	7419.4 ± 0.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	205
Hermann-Mauguin space group symbol	P a -3
Hall space group symbol	-P 2ac 2ab 3
Residual factor for all reflections	0.0686
Residual factor for significantly intense reflections	0.0641
Weighted residual factors for significantly intense reflections	0.1724
Weighted residual factors for all reflections included in the refinement	0.1774
Goodness-of-fit parameter for all reflections included in the refinement	1.208
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
260371 (current)	2021-01-02	cif/ Adding structures of 4038952 via cif-deposit CGI script.	4038952.cif