Crystallography Open Database

Information card for entry 4321687

Preview

Coordinates	4321687.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	L2Fe(TMEDA)0.5(toluene)
Formula	C59.5 H70 Fe N2 O4
Calculated formula	C56 H66 Fe N2 O4
SMILES	[Fe]123([O]=C(O1)c1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(OC(=[O]2)c1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)[N](C)(C)CC[N]3(C)C
Title of publication	N-Donor Effects on Carboxylate Binding in Mononuclear Iron(II) Complexes of a Sterically Hindered Benzoate Ligand
Authors of publication	John R. Hagadorn; Lawrence Que,; William B. Tolman
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	6086 - 6090
a	13.2057 ± 0.0001 Å
b	14.4476 ± 0.0002 Å
c	15.6376 ± 0.0001 Å
α	93.51°
β	99.043 ± 0.001°
γ	115.036 ± 0.001°
Cell volume	2642.24 ± 0.05 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0717
Residual factor for significantly intense reflections	0.051
Weighted residual factors for significantly intense reflections	0.1072
Weighted residual factors for all reflections included in the refinement	0.117
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4321687.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4321687.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4321687.cif
19452	2011-05-09	../uploads/cif-deposit/cod/cif Adding structures of 4321687 via cif-deposit CGI script.	4321687.cif