Crystallography Open Database

Information card for entry 4333542

Preview

Coordinates	4333542.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H26 Cl2 Fe N4 O
Calculated formula	C19 H26 Cl2 Fe N4 O
SMILES	C1C[N]2(Cc3cccc[n]3[Fe]32([N]1(Cc1cccc[n]31)C)(Cl)Cl)CC#C.CO
Title of publication	Iron Coordination Chemistry with New Ligands Containing Triazole and Pyridine Moieties. Comparison of the Coordination Ability of the N-Donors
Authors of publication	Nathalie Ségaud; Jean-Noël Rebilly; Katell Sénéchal-David; Régis Guillot; Laurianne Billon; Jean-Pierre Baltaze; Jonathan Farjon; Olivia Reinaud; Frédéric Banse
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	691 - 700
a	9.2397 ± 0.0007 Å
b	17.2128 ± 0.0014 Å
c	13.249 ± 0.001 Å
α	90°
β	98.59 ± 0.002°
γ	90°
Cell volume	2083.5 ± 0.3 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0857
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for significantly intense reflections	0.0713
Weighted residual factors for all reflections included in the refinement	0.0833
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
179438 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/35.	4333542.cif
99337	2014-01-31	cif/ Adding structures of 4333542 via cif-deposit CGI script.	4333542.cif