Crystallography Open Database

Information card for entry 4109280

Preview

Coordinates	4109280.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C82 H102 Cl5 Fe2 N5 O7
Calculated formula	C82 H102 Cl5 Fe2 N5 O7
Title of publication	Iron(III) Complex of a Crown Ether-Porphyrin Conjugate and Reversible Binding of Superoxide to Its Iron(II) Form
Authors of publication	Katharina Dürr; Brendan P. Macpherson; Ralf Warratz; Frank Hampel; Felix Tuczek; Matthias Helmreich; Norbert Jux; Ivana Ivanović-Burmazović
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	4217 - 4228
a	11.9924 ± 0.0001 Å
b	13.5197 ± 0.0002 Å
c	25.1994 ± 0.0004 Å
α	91.149 ± 0.001°
β	91.8 ± 0.001°
γ	98.34 ± 0.001°
Cell volume	4039.22 ± 0.09 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.1069
Residual factor for significantly intense reflections	0.0753
Weighted residual factors for significantly intense reflections	0.217
Weighted residual factors for all reflections included in the refinement	0.2429
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
178838 (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 4/10/92.	4109280.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109280.cif
58045	2012-05-24	cif/ Adding structures of 4109280 via cif-deposit CGI script.	4109280.cif