Crystallography Open Database

Information card for entry 4335471

Preview

Coordinates	4335471.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H36 Fe N6
Calculated formula	C54 H36 Fe N6
Title of publication	Fe-TPP Coordination Network with Metalloporphyrinic Neutral Radicals and Face-to-Face and Edge-to-Face π-π Stacking
Authors of publication	Arkaitz Fidalgo-Marijuan; Gotzone Barandika; Begoña Bazán; Miren Karmele Urtiaga; Luis Lezama; María Isabel Arriortua
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	8074 - 8081
a	21.6833 ± 0.0008 Å
b	11.0827 ± 0.0004 Å
c	17.6206 ± 0.0006 Å
α	90°
β	97.354 ± 0.003°
γ	90°
Cell volume	4199.6 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0513
Residual factor for significantly intense reflections	0.0351
Weighted residual factors for significantly intense reflections	0.0714
Weighted residual factors for all reflections included in the refinement	0.0738
Goodness-of-fit parameter for all reflections included in the refinement	0.91
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
179457 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/54.	4335471.cif
101401	2014-02-13	cif/ Adding structures of 4335471 via cif-deposit CGI script.	4335471.cif