Crystallography Open Database

Information card for entry 4109806

Preview

Coordinates	4109806.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Y3N@C80adduct.0.5benzene.0.5chloroform
Formula	C100.5 H17.5 Cl1.5 N O4 Y3
Calculated formula	C100.5 H17.5 Cl1.5 N O4 Y3
Title of publication	"Open Rather than Closed" Malonate Methano-Fullerene Derivatives. The Formation of Methanofulleroid Adducts of Y3N@C80
Authors of publication	Olena Lukoyanova; Claudia M. Cardona; José Rivera; Leyda Z. Lugo-Morales; Christopher J. Chancellor; Marilyn M. Olmstead; Antonio Rodríguez-Fortea; Josep M. Poblet; Alan L. Balch; Luis Echegoyen
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	10423 - 10430
a	11.2082 ± 0.0011 Å
b	17.1248 ± 0.0016 Å
c	27.882 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	5351.6 ± 0.9 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1508
Residual factor for significantly intense reflections	0.1013
Weighted residual factors for significantly intense reflections	0.262
Weighted residual factors for all reflections included in the refinement	0.3006
Goodness-of-fit parameter for all reflections included in the refinement	1.143
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4109806.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109806.cif
58584	2012-05-29	cif/ Adding structures of 4109806 via cif-deposit CGI script.	4109806.cif