Crystallography Open Database

Information card for entry 4306986

Preview

Coordinates	4306986.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Fe(TPP)(CN)(1-MeIm)]
Formula	C54 H41 Cl3 Fe N9
Calculated formula	C54 H41 Cl3 Fe N9
SMILES	[Fe]123([n]4c5=C(c6n3c(cc6)C(=c3[n]2c(cc3)C(=c2n1c(=C(c4cc5)c1ccccc1)cc2)c1ccccc1)c1ccccc1)c1ccccc1)([n]1ccn(c1)C)C#N.n1(C)ccnc1.C(Cl)(Cl)Cl
Title of publication	New Insights on the Electronic and Molecular Structure of Cyanide-Ligated Iron(III) Porphyrinates
Authors of publication	Jianfeng Li; Bruce C. Noll; Charles E. Schulz; W. Robert Scheidt
Journal of publication	Inorganic Chemistry
Year of publication	2007
Journal volume	46
Pages of publication	2286 - 2298
a	20.7612 ± 0.0003 Å
b	9.7535 ± 0.0001 Å
c	26.5363 ± 0.0004 Å
α	90°
β	121.109 ± 0.001°
γ	90°
Cell volume	4600.67 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0765
Residual factor for significantly intense reflections	0.0462
Weighted residual factors for significantly intense reflections	0.1281
Weighted residual factors for all reflections included in the refinement	0.138
Goodness-of-fit parameter for all reflections included in the refinement	1.111
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
179107 (current)	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/69.	4306986.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4306986.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4306986.cif
1194	2010-06-06	cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory.	4306986.cif