Crystallography Open Database

Information card for entry 4115716

Preview

Coordinates	4115716.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H39 F7 Fe P3
Calculated formula	C36 H39 F7 Fe P3
SMILES	[Fe]12345([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(F)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Theoretical, Thermodynamic, Spectroscopic, and Structural Studies of the Consequences of One-Electron Oxidation on the Fe-X Bonds in 17- and 18-Electron Cp*Fe(dppe)X Complexes (X = F, Cl, Br, I, H, CH3)
Authors of publication	Mats Tilset; Irene Fjeldahl; Jean-René Hamon; Paul Hamon; Loïc Toupet; Jean-Yves Saillard; Karine Costuas; Anthony Haynes
Journal of publication	Journal of the American Chemical Society
Year of publication	2001
Journal volume	123
Pages of publication	9984 - 10000
a	14.253 ± 0.008 Å
b	15.252 ± 0.002 Å
c	15.873 ± 0.004 Å
α	90°
β	90.86 ± 0.03°
γ	90°
Cell volume	3450 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1329
Residual factor for significantly intense reflections	0.0476
Weighted residual factors for significantly intense reflections	0.1284
Weighted residual factors for all reflections included in the refinement	0.154
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178928 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/57.	4115716.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115716.cif
69438	2012-12-14	cif/ Adding structures of 4115716 via cif-deposit CGI script.	4115716.cif