Crystallography Open Database

Information card for entry 4069529

Preview

Coordinates	4069529.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H26 Fe O
Calculated formula	C30 H26 Fe O
SMILES	[Fe]12345678([cH]9[cH]1[cH]3[cH]4[cH]29)[c]1([cH]8[c]7([cH]6[cH]51)c1ccc(cc1)C)C(O)(c1ccccc1)c1ccccc1
Title of publication	Functionalized Ferrocenes from [3+2] Cycloadditions in Bridging Vinylalkylidene Diiron Complexes
Authors of publication	Busetto, Luigi; Marchetti, Fabio; Mazzoni, Rita; Salmi, Mauro; Zacchini, Stefano; Zanotti, Valerio
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	12
Pages of publication	3465
a	10.3008 ± 0.0009 Å
b	10.6616 ± 0.0009 Å
c	11.2231 ± 0.001 Å
α	89.393 ± 0.001°
β	73.716 ± 0.001°
γ	73.668 ± 0.001°
Cell volume	1132.25 ± 0.17 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0548
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for significantly intense reflections	0.0896
Weighted residual factors for all reflections included in the refinement	0.0977
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
178584 (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 4/06/95.	4069529.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4069529.cif
40319	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4069529 via cif-deposit CGI script.	4069529.cif