Crystallography Open Database

Information card for entry 4329484

Preview

Coordinates	4329484.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H49 Fe K O6
Calculated formula	C36.004 H49 Fe K O6
Title of publication	Unraveling the Electronic Structures of Low-Valent Naphthalene and Anthracene Iron Complexes: X-ray, Spectroscopic, and Density Functional Theory Studies
Authors of publication	Eva-Maria Schnöckelborg; Marat M. Khusniyarov; Bas de Bruin; František Hartl; Thorsten Langer; Matthias Eul; Stephen Schulz; Rainer Pöttgen; Robert Wolf
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	6719 - 6730
a	19.6401 ± 0.0014 Å
b	17.6383 ± 0.0012 Å
c	22.048 ± 0.0016 Å
α	90°
β	116.414 ± 0.001°
γ	90°
Cell volume	6840.5 ± 0.8 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 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	0.0461
Residual factor for significantly intense reflections	0.0315
Weighted residual factors for significantly intense reflections	0.0792
Weighted residual factors for all reflections included in the refinement	0.0882
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
179397 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/94.	4329484.cif
78541	2013-04-02	cif/ Adding structures of 4329484 via cif-deposit CGI script.	4329484.cif