Crystallography Open Database

Information card for entry 1508196

Preview

Coordinates	1508196.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H90 Ge O3
Calculated formula	C57 H90 Ge O3
SMILES	[Ge]1(OC(=O)O1)(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	10.0743 ± 0.0018 Å
b	9.9792 ± 0.0017 Å
c	24.924 ± 0.005 Å
α	90°
β	90.988 ± 0.003°
γ	90°
Cell volume	2505.3 ± 0.8 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.0287
Residual factor for significantly intense reflections	0.0275
Weighted residual factors for significantly intense reflections	0.068
Weighted residual factors for all reflections included in the refinement	0.0689
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
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.	1508196.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508196.cif
62742	2012-07-09	cif/ Adding structures of 1508196 via cif-deposit CGI script.	1508196.cif