Crystallography Open Database

Information card for entry 7114255

Preview

Coordinates	7114255.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[C60F36] 3.5toluene
Formula	C84.5 H28 F36
Calculated formula	C84.5 H24 F36
Title of publication	C60F36: there is a third isomer and it has C1 symmetry
Authors of publication	Avent, Anthony G.; Clare, Brian W.; Hitchcock, Peter B.; Kepert, David L.; Taylor, Roger
Journal of publication	Chemical Communications
Year of publication	2002
Journal issue	20
Pages of publication	2370
a	12.3151 ± 0.0001 Å
b	36.9718 ± 0.0004 Å
c	14.9318 ± 0.0002 Å
α	90°
β	111.093 ± 0.001°
γ	90°
Cell volume	6343.09 ± 0.13 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0784
Residual factor for significantly intense reflections	0.0586
Weighted residual factors for significantly intense reflections	0.1446
Weighted residual factors for all reflections included in the refinement	0.1567
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation probe	x-ray
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
180256 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/42.	7114255.cif
116643	2014-06-13	cif/ Adding structures of 7114255 via cif-deposit CGI script.	7114255.cif