Crystallography Open Database

Information card for entry 4108963

Preview

Coordinates	4108963.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H31 Fe O2 P Si
Calculated formula	C26 H31 Fe O2 P Si
SMILES	[Fe]1234(P([Si](C)(C)c5ccccc5)c5ccccc5)(C#[O])(C#[O])[c]5([c]1([c]2([c]3([c]45C)C)C)C)C
Title of publication	Recombination of an Fe-Si-P Linkage to an Fe-P-Si Linkage through an Isolable Intermediate Phosphasilaferracyclopropane
Authors of publication	Masaaki Okazaki; Takahiko Yoshitomi; Junpei Naito; Akira Sato; Takashi Komuro; Hiromi Tobita
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	17674 - 17675
a	14.5404 ± 0.0006 Å
b	15.7053 ± 0.0008 Å
c	22.1506 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	5058.3 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0949
Residual factor for significantly intense reflections	0.0721
Weighted residual factors for significantly intense reflections	0.1569
Weighted residual factors for all reflections included in the refinement	0.1672
Goodness-of-fit parameter for all reflections included in the refinement	1.201
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178835 (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 4/10/89.	4108963.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108963.cif
57471	2012-05-18	cif/ Adding structures of 4108963 via cif-deposit CGI script.	4108963.cif