Crystallography Open Database

Information card for entry 7212953

Preview

Coordinates	7212953.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[C60Me6]
Formula	C66 H18
Calculated formula	C66 H18
SMILES	C12(C3(C4C5(c6c1c1c7c2c2C8(C3=C3C=4C4(c9c5c5c6c6c1c1c%10c7c7c2c2c8c8C3(c3c4c4c9c9c5c5c6c1c1c6c%10c7c7c2c2c8c3c3c4c4c9c5c1c1c6c7c2c3c41)C)C)C)C)C)C
Title of publication	Isolation and characterisation of symmetrical C60Me6, C60Me5Cl and C60Me5O2OH, together with unsymmetrical C60Me5O3H, C60Me5OOH, C60Me4PhO2OH, and C60Me12; fragmentation of methylfullerenols to C58
Authors of publication	Hamad Al-Matar; Ala'a K. Abdul-Sada; Anthony G. Avent; Patrick W. Fowler; Peter B. Hitchcock; Kevin M. Rogers; Roger Taylor
Journal of publication	Journal of the Chemical Society, Perkin Transactions 2
Year of publication	2002
Journal issue	1
Pages of publication	53 - 58
a	11.6277 ± 0.0006 Å
b	19.6831 ± 0.001 Å
c	15.1972 ± 0.0008 Å
α	90°
β	100.541 ± 0.003°
γ	90°
Cell volume	3419.5 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	2
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	0.1554
Residual factor for significantly intense reflections	0.1229
Weighted residual factors for significantly intense reflections	0.3167
Weighted residual factors for all reflections included in the refinement	0.3341
Goodness-of-fit parameter for all reflections included in the refinement	1.137
Diffraction radiation probe	x-ray
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
180460 (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 7/21/29.	7212953.cif
94892	2014-01-28	cif/ Adding structures of 7212952, 7212953 via cif-deposit CGI script.	7212953.cif