Crystallography Open Database

Information card for entry 4087788

Preview

Coordinates	4087788.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H52 Cl6 Fe N2 Pd
Calculated formula	C30 H52 Cl6 Fe N2 Pd
SMILES	[Pd]1([c]23[Fe]456789%10([c]2([cH]4[c]5([cH]36)C(C)(C)C)C[N]1(CC)CC)[c]1([cH]7[cH]8[c]9([cH]%101)C(C)(C)C)C[NH+](CC)CC)(Cl)Cl.ClCCl.ClCCl
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	10.1561 ± 0.0003 Å
b	12.1582 ± 0.0004 Å
c	30.4118 ± 0.001 Å
α	90°
β	106.206 ± 0.001°
γ	90°
Cell volume	3606 ± 0.2 Å³
Cell temperature	115 K
Ambient diffraction temperature	115 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.078
Residual factor for significantly intense reflections	0.061
Weighted residual factors for significantly intense reflections	0.1089
Weighted residual factors for all reflections included in the refinement	0.1157
Goodness-of-fit parameter for all reflections included in the refinement	1.222
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
237004 (current)	2019-11-24	cif/ Adding structures of 4087787, 4087788 via cif-deposit CGI script.	4087788.cif