Crystallography Open Database

Information card for entry 4350692

Preview

Coordinates	4350692.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H31 F12 Fe N9 O4 P2
Calculated formula	C33 H31 F12 Fe N9 O4 P2
SMILES	[Fe]123([n]4c(N5C=2N(C=C5)CN2C=3N(C=C2)c2[n]1cccc2)cccc4)([n]1ccc(cc1)C(=O)OC)[n]1ccc(cc1)C(=O)OC.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].N#CC
Title of publication	Making oxidation potentials predictable: coordination of additives applied to the electronic fine tuning of an iron(II) complex.
Authors of publication	Haslinger, Stefan; Kück, Jens W; Hahn, Eva M.; Cokoja, Mirza; Pöthig, Alexander; Basset, Jean-Marie; Kühn, Fritz E
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	21
Pages of publication	11573 - 11583
a	8.4369 ± 0.0003 Å
b	22.6147 ± 0.0008 Å
c	20.3046 ± 0.0008 Å
α	90°
β	90.9 ± 0.002°
γ	90°
Cell volume	3873.6 ± 0.2 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	7
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	0.0775
Residual factor for significantly intense reflections	0.051
Weighted residual factors for significantly intense reflections	0.1194
Weighted residual factors for all reflections included in the refinement	0.1317
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation probe	x-ray
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
239987 (current)	2019-11-25	cif/ Adding structures of 4350689, 4350690, 4350691, 4350692 via cif-deposit CGI script.	4350692.cif