Crystallography Open Database

Information card for entry 4344731

Preview

Coordinates	4344731.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H57 Br4 Fe2 N6 P3
Calculated formula	C53 H57 Br4 Fe2 N6 P3
SMILES	Br[Fe](Br)(Br)[Br-].[Fe]12([P](c3ccccc3)(CC(C[P]2(c2ccccc2)c2ccccc2)(C[P]1(c1ccccc1)c1ccccc1)C)c1ccccc1)([N]#CC)([N]#CC)[N]#CC.N#CC.C(#N)C.CC#N
Title of publication	Controlled Flexible Coordination in Tripodal Iron(II) Phosphane Complexes: Effects on Reactivity.
Authors of publication	Petuker, Anette; Merz, Klaus; Merten, Christian; Apfel, Ulf-Peter
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	3
Pages of publication	1183 - 1191
a	31.1772 ± 0.001 Å
b	13.33897 ± 0.00012 Å
c	17.8988 ± 0.0006 Å
α	90°
β	131.633 ± 0.005°
γ	90°
Cell volume	5563.5 ± 0.5 Å³
Cell temperature	104.4 ± 0.14 K
Ambient diffraction temperature	104.4 ± 0.14 K
Number of distinct elements	6
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0346
Residual factor for significantly intense reflections	0.0333
Weighted residual factors for significantly intense reflections	0.0859
Weighted residual factors for all reflections included in the refinement	0.0869
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
175600 (current)	2016-02-04	cif/ Adding structures of 4344731 via cif-deposit CGI script.	4344731.cif