Crystallography Open Database

Information card for entry 4123146

Preview

Coordinates	4123146.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Fe(III)(OEP)(2-MeHIm)(NO), ClO4
Formula	C40.5 H51 Cl2 Fe N7 O5
Calculated formula	C40.5 H51 Cl2 Fe N7 O5
Title of publication	Comprehensive Fe-Ligand Vibration Identification in {FeNO}(6) Hemes.
Authors of publication	Li, Jianfeng; Peng, Qian; Oliver, Allen G.; Alp, E. Ercan; Hu, Michael Y.; Zhao, Jiyong; Sage, J. Timothy; Scheidt, W. Robert
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Pages of publication	141218154634001
a	10.9333 ± 0.0011 Å
b	13.7311 ± 0.0013 Å
c	15.0616 ± 0.0015 Å
α	93.915 ± 0.004°
β	106.122 ± 0.004°
γ	112.247 ± 0.004°
Cell volume	1971.9 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0615
Residual factor for significantly intense reflections	0.054
Weighted residual factors for significantly intense reflections	0.1471
Weighted residual factors for all reflections included in the refinement	0.1564
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4123146.cif
128939	2014-12-21	cif/ Adding structures of 4123146 via cif-deposit CGI script.	4123146.cif