Crystallography Open Database

Information card for entry 4333546

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Structure parameters

Formula	C26 H27 F6 Fe N5 O6 S2
Calculated formula	C26 H27 F6 Fe N5 O6 S2
SMILES	C1CC[N]2(Cc3cccc[n]3[Fe]342([N]1(Cc1cccc[n]31)Cc1cccc[n]41)OS(=O)(=O)C(F)(F)F)CC#C.C(F)(F)(F)S(=O)(=O)[O-]
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	38.818 ± 0.003 Å
b	8.5013 ± 0.0006 Å
c	19.9136 ± 0.0018 Å
α	90°
β	110.279 ± 0.002°
γ	90°
Cell volume	6164.2 ± 0.9 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	7
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	0.0969
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.0831
Weighted residual factors for all reflections included in the refinement	0.101
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4333546.cif
179438	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.	4333546.cif
99341	2014-01-31	cif/ Adding structures of 4333546 via cif-deposit CGI script.	4333546.cif