Crystallography Open Database

Information card for entry 4038951

Preview

Coordinates	4038951.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) C60 fullerene mesitylene solvate
Formula	C109 H28 N12 S6
Calculated formula	C109.014 H28.0016 N12 S6
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	18.9035 ± 0.0009 Å
b	18.9035 ± 0.0009 Å
c	18.9035 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	6755 ± 0.6 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	0.1284
Residual factor for significantly intense reflections	0.1142
Weighted residual factors for significantly intense reflections	0.2762
Weighted residual factors for all reflections included in the refinement	0.2868
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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
260370 (current)	2021-01-02	cif/ Adding structures of 4038951 via cif-deposit CGI script.	4038951.cif