Crystallography Open Database

Information card for entry 4112101

Preview

Coordinates	4112101.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	H2FeC60Ph5Cp
Formula	C96 H31.6 Fe S2
Calculated formula	C96 H31.6 Fe S2
Title of publication	Organic and Organometallic Derivatives of Dihydrogen-Encapsulated [60]Fullerene
Authors of publication	Yutaka Matsuo; Hiroyuki Isobe; Takatsugu Tanaka; Yasujiro Murata; Michihisa Murata; Koichi Komatsu; Eiichi Nakamura
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Pages of publication	17148 - 17149
a	15.167 ± 0.0014 Å
b	17.366 ± 0.0015 Å
c	20.553 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	5413.5 ± 0.7 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0743
Residual factor for significantly intense reflections	0.0652
Weighted residual factors for significantly intense reflections	0.1661
Weighted residual factors for all reflections included in the refinement	0.1765
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
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.	4112101.cif
131580	2015-02-08	cif/ (antanas@koala.ibt.lt) Replacing typo ".." values with ".".	4112101.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112101.cif
63722	2012-08-06	cif/ Adding structures of 4112101 via cif-deposit CGI script.	4112101.cif