Crystallography Open Database

Information card for entry 7118165

Preview

Coordinates	7118165.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	PCBM-Sc3N@D5h-C80 CS2 solvate
Formula	C93 H14 N O2 S2 Sc3
Calculated formula	C93 H14 N O2 S2 Sc3
SMILES	[Sc]N([Sc])[Sc].c12c3c4c5c6c7c8c5c5c9c%10c8c8c%11c7c7c(c16)c1c6c2c2c3c3c%12c4c5c4c5c9c9c%10c%10c8c8c%11c%11c7c1c1c7c%11c%11c8c8c%10c%10c9c9c(c%13c(c%124)c4c3c3c2c2c6c1c1c7c6c%11c8c7c%10c9c8c%13c4c4c3c2c1c1c4c8c7c61)C5(CCCC(=O)OC)c1ccccc1.C(=S)=S
Title of publication	Reactivity differences of Sc3N at C2n (2n = 68 and 80). Synthesis of the first methanofullerene derivatives of Sc3N at D5h-C80
Authors of publication	Maira R. Ceron; Marta Izquierdo; Nuria Alegret; Juan A. Valdez; Antonio Rodriguez-Fortea; Marilyn M. Olmstead; Alan L. Balch; Josep M. Poblet; Luis Echegoyen
Journal of publication	Chem.Commun.
Year of publication	2016
Journal volume	52
Pages of publication	64
a	19.9441 ± 0.0006 Å
b	15.7417 ± 0.0006 Å
c	14.9924 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	4706.9 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.1723
Residual factor for significantly intense reflections	0.1649
Weighted residual factors for significantly intense reflections	0.3903
Weighted residual factors for all reflections included in the refinement	0.4
Goodness-of-fit parameter for all reflections included in the refinement	1.92
Diffraction radiation wavelength	0.7749 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
171604 (current)	2015-12-18	cif/ Adding structures of 7118165 via cif-deposit CGI script.	7118165.cif