Crystallography Open Database

Information card for entry 7042060

7042059 << 7042060 >> 7042061

Preview

Coordinates	7042060.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	AKY-488-2
Formula	C38 H39 F6 Li O11.5 P W
Calculated formula	C38 H39 F6 Li O11.5 P W
SMILES	[W](P(=[O][Li]123[O]4CC[O]3CC[O]1CC[O]2CC4)(CC(O)(C(F)(F)F)C(F)(F)F)C(c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])(C#[O])(C#[O])(C#[O])C#[O].O(CC)CC
Title of publication	Ring opening of a sterically crowded 1,2-oxaphosphetane complex.
Authors of publication	Kyri, A. W.; Brehm, P.; Schnakenburg, G.; Streubel, R.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2017
Journal volume	46
Journal issue	9
Pages of publication	2904 - 2909
a	11.7408 ± 0.0005 Å
b	18.5934 ± 0.0008 Å
c	20.0735 ± 0.0008 Å
α	86.722 ± 0.003°
β	74.872 ± 0.002°
γ	73.209 ± 0.003°
Cell volume	4049.1 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0959
Residual factor for significantly intense reflections	0.047
Weighted residual factors for significantly intense reflections	0.1073
Weighted residual factors for all reflections included in the refinement	0.1261
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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
203412 (current)	2017-11-21	cif/7 Fixing Z values and formulae accordingly.	7042060.cif
193833	2017-03-05	cif/ Updating files of 7042059, 7042060, 7042061, 7042062 Original log message: Adding full bibliography for 7042059--7042062.cif.	7042060.cif
192109	2017-02-15	cif/ Adding structures of 7042059, 7042060, 7042061, 7042062 via cif-deposit CGI script.	7042060.cif