Crystallography Open Database

Information card for entry 4333545

Preview

Coordinates	4333545.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H31 Cl F6 Fe N5 O P
Calculated formula	C25 H31 Cl F6 Fe N5 O P
SMILES	C1CC[N]2(Cc3cccc[n]3[Fe]342([N]1(Cc1cccc[n]31)Cc1cccc[n]41)Cl)CC#C.CO.[P](F)(F)(F)(F)(F)[F-]
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	8.0619 ± 0.0005 Å
b	31.617 ± 0.0018 Å
c	10.9518 ± 0.0006 Å
α	90°
β	93.623 ± 0.001°
γ	90°
Cell volume	2786 ± 0.3 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	8
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	0.0799
Residual factor for significantly intense reflections	0.0575
Weighted residual factors for significantly intense reflections	0.1434
Weighted residual factors for all reflections included in the refinement	0.1521
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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.	4333545.cif
99340	2014-01-31	cif/ Adding structures of 4333545 via cif-deposit CGI script.	4333545.cif