Crystallography Open Database

Information card for entry 4511669

Preview

Coordinates	4511669.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C149.7 H137.64 S0.12
Calculated formula	C149.701 H137.64 S0.1214
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	14.6166 ± 0.0006 Å
b	32.4939 ± 0.0014 Å
c	22.8644 ± 0.0009 Å
α	90°
β	94.194 ± 0.002°
γ	90°
Cell volume	10830.4 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0792
Residual factor for significantly intense reflections	0.0628
Weighted residual factors for significantly intense reflections	0.1658
Weighted residual factors for all reflections included in the refinement	0.1806
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
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.	4511669.cif
122833	2014-09-06	cif/ Updating files of 4511668, 4511669 Original log message: Adding full bibliography for 4511668--4511669.cif.	4511669.cif
120614	2014-07-21	cif/ Adding structures of 4511669 via cif-deposit CGI script.	4511669.cif