Crystallography Open Database

Information card for entry 4314430

Preview

Coordinates	4314430.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H33 Fe K N4
Calculated formula	C27 H33 Fe K N4
SMILES	[Fe]123[N](c4c(cccc4)N1C(C)C)(c1c(cccc1)N2C(C)C)c1c(cccc1)N3C(C)C.[K+]
Title of publication	Synthesis and Characterization of a Series of Structurally and Electronically Diverse Fe(II) Complexes Featuring a Family of Triphenylamido-Amine Ligands
Authors of publication	Patrina Paraskevopoulou; Lin Ai; Qiuwen Wang; Devender Pinnapareddy; Rama Acharyya; Rupam Dinda; Purak Das; Remle Çelenligil-Çetin; Georgios Floros; Yiannis Sanakis; Amitava Choudhury; Nigam P. Rath; Pericles Stavropoulos
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	108 - 122
a	9.52 ± 0.003 Å
b	13.226 ± 0.004 Å
c	20.248 ± 0.006 Å
α	89.225 ± 0.005°
β	80.427 ± 0.005°
γ	86.355 ± 0.005°
Cell volume	2508.9 ± 1.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.2319
Residual factor for significantly intense reflections	0.0754
Weighted residual factors for significantly intense reflections	0.152
Weighted residual factors for all reflections included in the refinement	0.2118
Goodness-of-fit parameter for all reflections included in the refinement	0.776
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
187017 (current)	2016-10-07	Fixing some Z values and formulae in K compounds.	4314430.cif
179218	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/44.	4314430.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4314430.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4314430.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4314430.cif
7556	2011-02-02	../uploads/cif-deposit/cod/cif Adding structures of 4314430 via cif-deposit CGI script.	4314430.cif