Crystallography Open Database

Information card for entry 4087793

Preview

Coordinates	4087793.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H44 Fe N2
Calculated formula	C28 H44 Fe N2
SMILES	[Fe]12345678([cH]9[c]1([cH]2[cH]3[c]49CN1CCCC1)C(C)(C)C)[c]1([cH]5[cH]6[c]7([cH]81)C(C)(C)C)CN1CCCC1
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	9.2178 ± 0.0007 Å
b	12.4302 ± 0.0009 Å
c	22.5562 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	2584.5 ± 0.3 Å³
Cell temperature	115 K
Ambient diffraction temperature	115 K
Number of distinct elements	4
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	0.0544
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.0816
Weighted residual factors for all reflections included in the refinement	0.0871
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
237006 (current)	2019-11-24	cif/ Adding structures of 4087789, 4087790, 4087791, 4087792, 4087793 via cif-deposit CGI script.	4087793.cif