Crystallography Open Database

Information card for entry 4109110

Preview

Coordinates	4109110.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	Interplay of Structure and Vibrational Dynamics in Six-Coordinate Heme Nitrosyls
Authors of publication	Nathan J. Silvernail; Alexander Barabanschikov; Jeffrey W. Pavlik; Bruce C. Noll; Jiyong Zhao; E. Ercan Alp; Wolfgang Sturhahn; J. Timothy Sage; W. Robert Scheidt
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	2200 - 2201
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
178837 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/91.	4109110.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109110.cif
57864	2012-05-23	cif/ Adding structures of 4109110 via cif-deposit CGI script.	4109110.cif