Crystallography Open Database

Information card for entry 4112777

Preview

Coordinates	4112777.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H9.5 Br6 F9 N Sb1.5
Calculated formula	C18 H10 Br6 F9 N Sb1.5
Title of publication	Generation of Fullerenyl Cation (EtO)2P+(OH)CH2-C60+ from RC60-H and from RC60-C60R (R = CH2P(O)(OEt)2)
Authors of publication	Yasujiro Murata; Fuyong Cheng; Toshikazu Kitagawa; Koichi Komatsu
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	8874 - 8875
a	13.533 ± 0.005 Å
b	13.533 ± 0.005 Å
c	51.977 ± 0.005 Å
α	90 ± 0.005°
β	90 ± 0.005°
γ	120 ± 0.005°
Cell volume	8244 ± 4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	167
Hermann-Mauguin space group symbol	R -3 c :H
Hall space group symbol	-R 3 2"c
Residual factor for all reflections	0.1146
Residual factor for significantly intense reflections	0.0675
Weighted residual factors for significantly intense reflections	0.169
Weighted residual factors for all reflections included in the refinement	0.1859
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	4112777.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112777.cif
65190	2012-09-05	cif/ Adding structures of 4112777 via cif-deposit CGI script.	4112777.cif