Crystallography Open Database

Information card for entry 1508189

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Structure parameters

Formula	C56 H90 Ge
Calculated formula	C56 H90 Ge
SMILES	[Ge](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
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	32.638 ± 0.004 Å
b	18.597 ± 0.002 Å
c	16.904 ± 0.002 Å
α	90°
β	104.878 ± 0.0016°
γ	90°
Cell volume	9916 ± 2 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	3
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	0.0384
Residual factor for significantly intense reflections	0.0339
Weighted residual factors for significantly intense reflections	0.0878
Weighted residual factors for all reflections included in the refinement	0.091
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1508189.cif
176729	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.	1508189.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508189.cif
62735	2012-07-09	cif/ Adding structures of 1508189 via cif-deposit CGI script.	1508189.cif