Crystallography Open Database

Information card for entry 4114509

Preview

Coordinates	4114509.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[FeTC~6~TPP(1-MeIm)~2~]Cl
Formula	C70 H68 Cl5 Fe N8
Calculated formula	C70 H68 Cl5 Fe N8
Title of publication	Low-Spin Ferriheme Models of the Cytochromes: Correlation of Molecular Structure with EPR Spectral Type
Authors of publication	Liliya A. Yatsunyk; Michael D. Carducci; F. Ann Walker
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	15986 - 16005
a	19.8263 ± 0.0017 Å
b	19.8263 ± 0.0017 Å
c	15.23 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	5986.6 ± 1.4 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	5
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.1219
Residual factor for significantly intense reflections	0.0565
Weighted residual factors for significantly intense reflections	0.1459
Weighted residual factors for all reflections included in the refinement	0.1731
Goodness-of-fit parameter for all reflections included in the refinement	0.925
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
178916 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/45.	4114509.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114509.cif
67837	2012-10-05	cif/ Adding structures of 4114509 via cif-deposit CGI script.	4114509.cif