Crystallography Open Database

Information card for entry 4304231

Preview

Coordinates	4304231.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Fe(TPFP)(NO)(1-MeIm)]
Formula	C48 H30 F4 Fe N7 O
Calculated formula	C48 H30 F4 Fe N7 O
SMILES	[Fe]123(n4c5=C(c6[n]3c(=C(c3n2c(C(=c2[n]1c(C(=c4cc5)c1ccc(F)cc1)cc2)c1ccc(F)cc1)cc3)c1ccc(F)cc1)cc6)c1ccc(F)cc1)(N=O)[n]1cn(cc1)C
Title of publication	Reversible NO Motion in Crystalline [Fe(Porph)(1-MeIm)(NO)] Derivatives
Authors of publication	Nathan J. Silvernail; Jeffrey W. Pavlik; Bruce C. Noll; Charles E. Schulz; W. Robert Scheidt
Journal of publication	Inorganic Chemistry
Year of publication	2008
Journal volume	47
Pages of publication	912 - 920
a	14.1135 ± 0.0004 Å
b	18.7149 ± 0.0006 Å
c	14.8501 ± 0.0004 Å
α	90°
β	97.8247 ± 0.001°
γ	90°
Cell volume	3885.9 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.052
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.0983
Weighted residual factors for all reflections included in the refinement	0.1077
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
179080 (current)	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/42.	4304231.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4304231.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4304231.cif
1163	2010-05-11	cif/4/: committing data from the Inorg-Chem-2008_01-12/ deposition.	4304231.cif