Crystallography Open Database

Information card for entry 4106324

Preview

Coordinates	4106324.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H27 Fe O3 P
Calculated formula	C18 H27 Fe O3 P
SMILES	[Fe]123([P]4=[C]1([C]2(=[C]34C(C)(C)C)C(C)(C)C)C(C)(C)C)(C#[O])(C#[O])C#[O]
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	9.2927 ± 0.0004 Å
b	13.0702 ± 0.0005 Å
c	16.0005 ± 0.0009 Å
α	98.187 ± 0.002°
β	90.054 ± 0.002°
γ	93.899 ± 0.003°
Cell volume	1919.01 ± 0.15 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0669
Residual factor for significantly intense reflections	0.0357
Weighted residual factors for significantly intense reflections	0.0689
Weighted residual factors for all reflections included in the refinement	0.0786
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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.	4106324.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106324.cif
53123	2012-04-17	cif/ Adding structures of 4106324 via cif-deposit CGI script.	4106324.cif