Crystallography Open Database

Information card for entry 4074100

Preview

Coordinates	4074100.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H26 Fe O8
Calculated formula	C22 H26 Fe O8
SMILES	[Fe]12345678([c]9([cH]4[c]3([c]2([c]19C(=O)OCC)C(=O)OCC)C(=O)OCC)C(=O)OCC)[cH]1[cH]5[cH]6[cH]7[cH]81
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	7.1414 ± 0.0002 Å
b	10.5225 ± 0.0003 Å
c	15.7618 ± 0.0004 Å
α	83.2794 ± 0.0016°
β	85.3185 ± 0.0018°
γ	71.1689 ± 0.0014°
Cell volume	1112.11 ± 0.05 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.0529
Residual factor for significantly intense reflections	0.0364
Weighted residual factors for significantly intense reflections	0.0836
Weighted residual factors for all reflections included in the refinement	0.0912
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
178630 (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 4/07/41.	4074100.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4074100.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4074100.cif
46742	2012-03-21	../uploads/cif-deposit/cod/cif Adding structures of 4074100 via cif-deposit CGI script.	4074100.cif