Crystallography Open Database

Information card for entry 4067557

Preview

Coordinates	4067557.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H31 Fe O4 P
Calculated formula	C22 H31 Fe O4 P
SMILES	[Fe]12345678([C]9(=[C]1([C]2(=[C]3(P89)C(=O)OCC)C)C)C(=O)OCC)[c]1([c]4([c]5([c]6([c]71C)C)C)C)C
Title of publication	Synthesis of 2,5-Difunctional Phosphaferrocenes
Authors of publication	Escobar, Aholibama; Mathey, François
Journal of publication	Organometallics
Year of publication	2010
Journal volume	29
Journal issue	4
Pages of publication	1053
a	6.8549 ± 0.0005 Å
b	11.1429 ± 0.0006 Å
c	28.2174 ± 0.0018 Å
α	90°
β	90.715 ± 0.002°
γ	90°
Cell volume	2155.2 ± 0.2 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	5
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	0.045
Residual factor for significantly intense reflections	0.0335
Weighted residual factors for significantly intense reflections	0.0756
Weighted residual factors for all reflections included in the refinement	0.0798
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
178566 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/75.	4067557.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4067557.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4067557.cif
34228	2012-02-13	../uploads/cif-deposit/cod/cif Adding structures of 4067557 via cif-deposit CGI script.	4067557.cif