Crystallography Open Database

Information card for entry 7216579

Preview

Coordinates	7216579.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[60]fullerene 1,3,5-triphenylbenzene chlorobenzene clathrate
Formula	C114 H41 Cl
Calculated formula	C114 H41 Cl
Title of publication	Molecular complexes of fullerene C60 with aromatic hydrocarbons containing flexible phenyl substituents
Authors of publication	Litvinov, A. L.; Konarev, D. V.; Kovalevsky, A. Yu.; Neretin, I. S.; Slovokhotov, Yu. L.; Coppens, P.; Lyubovskaya, R. N.
Journal of publication	CrystEngComm
Year of publication	2002
Journal volume	4
Journal issue	104
Pages of publication	618
a	10.089 ± 0.006 Å
b	12.709 ± 0.005 Å
c	13.642 ± 0.005 Å
α	91.17 ± 0.04°
β	91.06 ± 0.05°
γ	111.42 ± 0.03°
Cell volume	1627.4 ± 1.3 Å³
Cell temperature	110 ± 1 K
Ambient diffraction temperature	110 ± 1 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1158
Residual factor for significantly intense reflections	0.0904
Weighted residual factors for significantly intense reflections	0.2414
Weighted residual factors for all reflections included in the refinement	0.2719
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180496 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/65.	7216579.cif
116859	2014-06-14	cif/ Adding structures of 7216577, 7216578, 7216579, 7216580 via cif-deposit CGI script.	7216579.cif