Crystallography Open Database

Information card for entry 4087796

Preview

Coordinates	4087796.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H66 Fe N2 P2
Calculated formula	C52 H66 Fe N2 P2
SMILES	[Fe]12345678([c]9([cH]4[c]3([cH]2[c]19CN(CC)CC)C(C)(C)C)P(c1ccccc1)c1ccccc1)[c]1(P(c2ccccc2)c2ccccc2)[c]5([cH]6[c]7([cH]81)C(C)(C)C)CN(CC)CC
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	11.397 ± 0.0005 Å
b	12.3473 ± 0.0005 Å
c	17.3852 ± 0.0008 Å
α	92.483 ± 0.002°
β	107.694 ± 0.002°
γ	98.87 ± 0.002°
Cell volume	2292.28 ± 0.18 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.057
Residual factor for significantly intense reflections	0.0394
Weighted residual factors for significantly intense reflections	0.088
Weighted residual factors for all reflections included in the refinement	0.0995
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
237008 (current)	2019-11-24	cif/ Adding structures of 4087794, 4087795, 4087796, 4087797, 4087798 via cif-deposit CGI script.	4087796.cif