Crystallography Open Database

Information card for entry 4511668

Preview

Coordinates	4511668.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C160 H138
Calculated formula	C160 H138
Title of publication	Cocrystallization of C60or C70with the Bowl-Shaped Hydrocarbon Hexakis[(E)-3,3-dimethyl-1-butenyl]benzene To Form Chains of Clamshell Assemblies
Authors of publication	Ghiassi, Kamran B.; Chen, Susanne Y.; Prinz, Peter; de Meijere, Armin; Olmstead, Marilyn M.; Balch, Alan L.
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	8
Pages of publication	4005
a	13.3072 ± 0.0005 Å
b	20.3766 ± 0.0008 Å
c	21.6407 ± 0.0008 Å
α	73.832 ± 0.002°
β	83.605 ± 0.002°
γ	83.898 ± 0.002°
Cell volume	5583.4 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	2
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.08
Residual factor for significantly intense reflections	0.0662
Weighted residual factors for significantly intense reflections	0.1802
Weighted residual factors for all reflections included in the refinement	0.193
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	0.7749 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179663 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/16.	4511668.cif
122833	2014-09-06	cif/ Updating files of 4511668, 4511669 Original log message: Adding full bibliography for 4511668--4511669.cif.	4511668.cif
120613	2014-07-21	cif/ Adding structures of 4511668 via cif-deposit CGI script.	4511668.cif