Crystallography Open Database

Information card for entry 1508192

Preview

Coordinates	1508192.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H94 Ge O
Calculated formula	C57 H94 Ge O
SMILES	[Ge](O)(C)(c1c2C(CC(c2cc2C(CC(c12)(CC)CC)(CC)CC)(CC)CC)(CC)CC)c1c2C(CC(c2cc2C(CC)(CC)CC(c12)(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	13.71 ± 0.0019 Å
b	17.896 ± 0.002 Å
c	21.842 ± 0.003 Å
α	90°
β	107.56 ± 0.0016°
γ	90°
Cell volume	5109.3 ± 1.1 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0638
Residual factor for significantly intense reflections	0.0528
Weighted residual factors for significantly intense reflections	0.1445
Weighted residual factors for all reflections included in the refinement	0.1558
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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.	1508192.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508192.cif
62738	2012-07-09	cif/ Adding structures of 1508192 via cif-deposit CGI script.	1508192.cif