Crystallography Open Database

Information card for entry 4114511

Preview

Coordinates	4114511.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Iron(III) chloride
Chemical name	bis{4-(N,N-dymethyl)aminopyridine}octamethyltetraphenylporphinato Iron(III) chloride
Formula	C70 H68 Cl13 Fe N8
Calculated formula	C70 H68 Cl13 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	15.9507 ± 0.0013 Å
b	23.2709 ± 0.0019 Å
c	19.5217 ± 0.0016 Å
α	90°
β	94.396 ± 0.002°
γ	90°
Cell volume	7224.9 ± 1 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 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	0.1504
Residual factor for significantly intense reflections	0.0739
Weighted residual factors for significantly intense reflections	0.1882
Weighted residual factors for all reflections included in the refinement	0.2456
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4114511.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114511.cif
67839	2012-10-05	cif/ Adding structures of 4114511 via cif-deposit CGI script.	4114511.cif