Crystallography Open Database

Information card for entry 4080470

Preview

Coordinates	4080470.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C102 H108 Cl10 F12 Fe2 P6
Calculated formula	C102 H108 Cl10 F12 Fe2 P6
Title of publication	Oxidative Activation of Aryldiynyl‒Iron Complexes: Regioselective Dimerization
Authors of publication	Burgun, Alexandre; Gendron, Frédéric; Roisnel, Thierry; Sinbandhit, Sourisak; Costuas, Karine; Halet, Jean-François; Bruce, Michael I.; Lapinte, Claude
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	6
Pages of publication	1866
a	16.7558 ± 0.001 Å
b	12.3342 ± 0.0007 Å
c	25.7292 ± 0.0012 Å
α	90°
β	95.714 ± 0.002°
γ	90°
Cell volume	5291 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.112
Residual factor for significantly intense reflections	0.0867
Weighted residual factors for significantly intense reflections	0.2057
Weighted residual factors for all reflections included in the refinement	0.2237
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
178693 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/04.	4080470.cif
85934	2013-05-07	cif/ Adding structures of 4080470 via cif-deposit CGI script.	4080470.cif