Crystallography Open Database

Information card for entry 4106323

Preview

Coordinates	4106323.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H27 O4 P W
Calculated formula	C19 H27 O4 P W
SMILES	[C]12(=[C]3(C(C)(C)C)[W]42([P]1=[C]34C(C)(C)C)(C#[O])(C#[O])(C#[O])C#[O])C(C)(C)C
Title of publication	Remarkable Metal-Complexed Phosphorus Analogues of the Cyclopropenylcarbene-Cyclobutadiene Rearrangement
Authors of publication	Volodymyr Lyaskovskyy; Niels Elders; Andreas W. Ehlers; Martin Lutz; J. Chris Slootweg; Koop Lammertsma
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	9704 - 9707
a	12.47483 ± 0.00015 Å
b	16.8358 ± 0.00007 Å
c	9.7775 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2053.51 ± 0.07 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0144
Residual factor for significantly intense reflections	0.0113
Weighted residual factors for significantly intense reflections	0.0237
Weighted residual factors for all reflections included in the refinement	0.0246
Goodness-of-fit parameter for all reflections included in the refinement	1.193
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
178809 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/63.	4106323.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106323.cif
53122	2012-04-17	cif/ Adding structures of 4106323 via cif-deposit CGI script.	4106323.cif