Crystallography Open Database

Information card for entry 4087798

Preview

Coordinates	4087798.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H62.78 Fe N2 O0.39 P2
Calculated formula	C52 H62.78 Fe N2 O0.39 P2
Title of publication	Converging and Diverging Synthetic Strategies to Tetradentate (N,N′)-Diaminomethyl,(P,P′)-Ferrocenyl Ligands: Influence of tert-Butyl Groups on Ferrocene Backbone Conformation
Authors of publication	Allouch, Fatima; Dwadnia, Nejib; Vologdin, Nikolay V.; Svyaschenko, Yurii V.; Cattey, Hélène; Penouilh, Marie-José; Roger, Julien; Naoufal, Daoud; Ben Salem, Ridha; Pirio, Nadine; Hierso, Jean-Cyrille
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	20
Pages of publication	5015
a	10.1411 ± 0.0008 Å
b	11.6988 ± 0.001 Å
c	21.3218 ± 0.0017 Å
α	81.815 ± 0.003°
β	79.862 ± 0.002°
γ	66.051 ± 0.002°
Cell volume	2268.6 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0551
Residual factor for significantly intense reflections	0.0364
Weighted residual factors for significantly intense reflections	0.0749
Weighted residual factors for all reflections included in the refinement	0.0817
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
237008 (current)	2019-11-24	cif/ Adding structures of 4087794, 4087795, 4087796, 4087797, 4087798 via cif-deposit CGI script.	4087798.cif