Crystallography Open Database

Information card for entry 4115717

Preview

Coordinates	4115717.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H39 Cl F6 Fe P3
Calculated formula	C36 H39 Cl F6 Fe P3
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	12.763 ± 0.003 Å
b	13.877 ± 0.007 Å
c	19.551 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	3463 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1024
Residual factor for significantly intense reflections	0.053
Weighted residual factors for significantly intense reflections	0.1453
Weighted residual factors for all reflections included in the refinement	0.177
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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.	4115717.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115717.cif
69439	2012-12-14	cif/ Adding structures of 4115717 via cif-deposit CGI script.	4115717.cif