Crystallography Open Database

Information card for entry 4109000

Preview

Coordinates	4109000.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H52 O6
Calculated formula	C60 H52 O6
SMILES	O(C)c1cccc(C(C#Cc2ccc(cc2)C#CC(c2cc(OC)ccc2)(c2cc(OC)ccc2)c2cc(OC)ccc2)(c2cc(OC)ccc2)c2cc(OC)ccc2)c1.c1ccccc1
Title of publication	Rotational Dynamics in a Crystalline Molecular Gyroscope by Variable-Temperature 13C NMR,2H NMR, X-Ray Diffraction, and Force Field Calculations
Authors of publication	Tinh-Alfredo V. Khuong; Hung Dang; Peter D. Jarowski; Emily F. Maverick; Miguel A. Garcia-Garibay
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	839 - 845
a	6.9849 ± 0.001 Å
b	10.1656 ± 0.0015 Å
c	17.697 ± 0.003 Å
α	77.32 ± 0.002°
β	82.054 ± 0.002°
γ	73.833 ± 0.002°
Cell volume	1173.5 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.1348
Residual factor for significantly intense reflections	0.0611
Weighted residual factors for significantly intense reflections	0.1437
Weighted residual factors for all reflections included in the refinement	0.1753
Goodness-of-fit parameter for all reflections included in the refinement	0.962
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
178836 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/90.	4109000.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109000.cif
57751	2012-05-21	cif/ Adding structures of 4109000 via cif-deposit CGI script.	4109000.cif