Crystallography Open Database

Information card for entry 7216578

Preview

Coordinates	7216578.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	C60 TPB clathrate
Chemical name	[60]fullerene triphenylbenzene clathrate
Formula	C84 H18
Calculated formula	C84 H18
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	13.255 ± 0.003 Å
b	18.55 ± 0.005 Å
c	18.597 ± 0.005 Å
α	90°
β	108.882 ± 0.006°
γ	90°
Cell volume	4326.6 ± 1.9 Å³
Cell temperature	110 ± 1 K
Ambient diffraction temperature	110 ± 1 K
Number of distinct elements	2
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.185
Residual factor for significantly intense reflections	0.0812
Weighted residual factors for all reflections	0.2195
Weighted residual factors for significantly intense reflections	0.174
Goodness-of-fit parameter for all reflections	0.932
Goodness-of-fit parameter for significantly intense reflections	1.204
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
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.	7216578.cif
116859	2014-06-14	cif/ Adding structures of 7216577, 7216578, 7216579, 7216580 via cif-deposit CGI script.	7216578.cif