Crystallography Open Database

Information card for entry 1508190

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Structure parameters

Formula	C56 H90 Ge O
Calculated formula	C56 H90 Ge O
SMILES	[Ge](=O)(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	25.3767 ± 0.0002 Å
b	10.9823 ± 0.0001 Å
c	18.0763 ± 0.0002 Å
α	90°
β	90.2057 ± 0.0004°
γ	90°
Cell volume	5037.73 ± 0.08 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 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	0.0525
Residual factor for significantly intense reflections	0.0328
Weighted residual factors for significantly intense reflections	0.0902
Weighted residual factors for all reflections included in the refinement	0.0961
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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