Crystallography Open Database

Information card for entry 4303950

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Coordinates	4303950.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1
Formula	C28 H28 Fe N4 O4
Calculated formula	C28 H28 Fe N4 O4
SMILES	[Fe]123(OC(=C(C=[N]2c2ccccc2[N]3=CC(=C(O1)C)C(=O)C)C(=O)C)C)([n]1ccccc1)[n]1ccccc1
Title of publication	Cooperative Iron(II) Spin Crossover Complexes with N4O2 Coordination Sphere
Authors of publication	Birgit Weber; Eike Kaps; Jan Weigand; Chiara Carbonera; Jean-François Létard; Klaus Achterhold; Fritz G. Parak
Journal of publication	Inorganic Chemistry
Year of publication	2008
Journal volume	47
Pages of publication	487 - 496
a	11.991 ± 0.001 Å
b	8.718 ± 0.0006 Å
c	24.01 ± 0.0018 Å
α	90°
β	101.593 ± 0.009°
γ	90°
Cell volume	2458.7 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0421
Residual factor for significantly intense reflections	0.0298
Weighted residual factors for significantly intense reflections	0.0713
Weighted residual factors for all reflections included in the refinement	0.0743
Goodness-of-fit parameter for all reflections included in the refinement	0.962
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
179077 (current)	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/39.	4303950.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4303950.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4303950.cif
1163	2010-05-11	cif/4/: committing data from the Inorg-Chem-2008_01-12/ deposition.	4303950.cif