Crystallography Open Database

Information card for entry 1508194

Preview

Coordinates	1508194.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60.25 H99 Ge O2
Calculated formula	C60.25 H99 Ge O2
SMILES	[Ge](O)(OC(=C)C)(c1c2C(CC(c2cc2C(CC(c12)(CC)CC)(CC)CC)(CC)CC)(CC)CC)c1c2C(CC(c2cc2C(CC(c12)(CC)CC)(CC)CC)(CC)CC)(CC)CC.CCCCC
Title of publication	A stable germanone as the first isolated heavy ketone with a terminal oxygen atom.
Authors of publication	Li, Liangchun; Fukawa, Tomohide; Matsuo, Tsukasa; Hashizume, Daisuke; Fueno, Hiroyuki; Tanaka, Kazuyoshi; Tamao, Kohei
Journal of publication	Nature chemistry
Year of publication	2012
Journal volume	4
Journal issue	5
Pages of publication	361 - 365
a	38.9676 ± 0.0003 Å
b	38.9676 ± 0.0003 Å
c	14.2661 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	21662.7 ± 0.3 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	4
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.0587
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.0901
Weighted residual factors for all reflections included in the refinement	0.0999
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1508194.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508194.cif
62740	2012-07-09	cif/ Adding structures of 1508194 via cif-deposit CGI script.	1508194.cif