Crystallography Open Database

Information card for entry 4074099

Preview

Coordinates	4074099.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H22 Fe O6
Calculated formula	C19 H22 Fe O6
SMILES	[Fe]12345678([c]9([c]1([c]2([cH]3[cH]49)C(=O)OCC)C(=O)OCC)C(=O)OCC)[cH]1[cH]8[cH]7[cH]6[cH]51
Title of publication	Preparation of Di-, Tri-, and Tetra-Substituted Functionalized Ferrocenes via Magnesium Organometallics
Authors of publication	Stoll, Armin H.; Mayer, P.; Knochel, Paul
Journal of publication	Organometallics
Year of publication	2007
Journal volume	26
Journal issue	27
Pages of publication	6694
a	12.4424 ± 0.0004 Å
b	14.1444 ± 0.0006 Å
c	10.6957 ± 0.0004 Å
α	90°
β	97.142 ± 0.002°
γ	90°
Cell volume	1867.73 ± 0.12 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
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	0.0662
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.0842
Weighted residual factors for all reflections included in the refinement	0.0957
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
178629 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/40.	4074099.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4074099.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4074099.cif
46741	2012-03-21	../uploads/cif-deposit/cod/cif Adding structures of 4074099 via cif-deposit CGI script.	4074099.cif