Crystallography Open Database

Information card for entry 7112257

Preview

Coordinates	7112257.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H40 Fe2 O4 P2
Calculated formula	C34 H40 Fe2 O4 P2
SMILES	[Fe]1234([Fe]567([P](c8c([C]96=[CH]5[CH]4=[C]3([CH]2=[CH]79)c2c([P]1(C(C)C)C(C)C)cccc2)cccc8)(C(C)C)C(C)C)(C#[O])C#[O])(C#[O])C#[O]
Title of publication	Arene non-innocence in dinuclear complexes of Fe, Co, and Ni supported by a para-terphenyl diphosphine
Authors of publication	Kyle T. Horak; Alexandra Velian; Michael W. Day; Theodor Agapie
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	4427
a	14.3107 ± 0.0005 Å
b	11.4723 ± 0.0004 Å
c	20.2029 ± 0.0007 Å
α	90°
β	108.029 ± 0.0018°
γ	90°
Cell volume	3153.98 ± 0.19 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0283
Weighted residual factors for significantly intense reflections	0.0976
Weighted residual factors for all reflections included in the refinement	0.1165
Goodness-of-fit parameter for all reflections included in the refinement	0.89
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
180236 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/22.	7112257.cif
108980	2014-04-07	cif/ Adding structures of 7112257, 7112258, 7112259, 7112260 via cif-deposit CGI script.	7112257.cif