Crystallography Open Database

Information card for entry 7212952

Preview

Coordinates	7212952.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[C60Me4Ph(OH)(O)2]
Formula	C70 H18 O3
Calculated formula	C70 H17.691 O3
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	10.0491 ± 0.0002 Å
b	31.5976 ± 0.0008 Å
c	11.6546 ± 0.0003 Å
α	90°
β	93.197 ± 0.001°
γ	90°
Cell volume	3694.9 ± 0.15 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0586
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.0993
Weighted residual factors for all reflections included in the refinement	0.1058
Goodness-of-fit parameter for all reflections included in the refinement	1.088
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
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.	7212952.cif
94892	2014-01-28	cif/ Adding structures of 7212952, 7212953 via cif-deposit CGI script.	7212952.cif