Crystallography Open Database

Information card for entry 4112100

4112099 << 4112100 >> 4112101

Preview

Coordinates	4112100.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[K(thf)6][H2C60Ph5]_K(H2C60Ph5)(thf)3_(THF)3
Formula	C114 H74.6 K O6
Calculated formula	C114 H74.6 K O6
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	23.698 ± 0.003 Å
b	14.5 ± 0.002 Å
c	43.921 ± 0.005 Å
α	90°
β	98.74 ± 0.005°
γ	90°
Cell volume	14917 ± 3 Å³
Cell temperature	143 ± 2 K
Ambient diffraction temperature	143 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.2623
Residual factor for significantly intense reflections	0.1348
Weighted residual factors for significantly intense reflections	0.342
Weighted residual factors for all reflections included in the refinement	0.4264
Goodness-of-fit parameter for all reflections included in the refinement	1.163
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
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.	4112100.cif
131580	2015-02-08	cif/ (antanas@koala.ibt.lt) Replacing typo ".." values with ".".	4112100.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112100.cif
63721	2012-08-06	cif/ Adding structures of 4112100 via cif-deposit CGI script.	4112100.cif