Crystallography Open Database

Information card for entry 4087789

Preview

Coordinates	4087789.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H42 Fe N2 P2
Calculated formula	C40 H42 Fe N2 P2
SMILES	N(C[c]12[c]3(P(c4ccccc4)c4ccccc4)[cH]4[cH]5[cH]1[Fe]16782345[c]2([c]1([cH]6[cH]7[cH]82)CN(C)C)P(c1ccccc1)c1ccccc1)(C)C
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	18.123 ± 0.0007 Å
b	7.6042 ± 0.0003 Å
c	24.7744 ± 0.0009 Å
α	90°
β	103.958 ± 0.002°
γ	90°
Cell volume	3313.4 ± 0.2 Å³
Cell temperature	115 ± 2 K
Ambient diffraction temperature	115 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0474
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.0836
Weighted residual factors for all reflections included in the refinement	0.0892
Goodness-of-fit parameter for all reflections included in the refinement	1.087
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.	4087789.cif