Crystallography Open Database

Information card for entry 4334391

Preview

Structure parameters

Formula	C28 H38 F6 Fe N6 O6 S2
Calculated formula	C28 H38 F6 Fe N6 O6 S2
Title of publication	Late First-Row Transition Metal Complexes of a Tetradentate Pyridinophane Ligand: Electronic Properties and Reactivity Implications
Authors of publication	Julia R. Khusnutdinova; Jia Luo; Nigam P. Rath; Liviu M. Mirica
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	3920 - 3932
a	11.2093 ± 0.0005 Å
b	16.1984 ± 0.0008 Å
c	18.591 ± 0.0008 Å
α	90°
β	94.029 ± 0.002°
γ	90°
Cell volume	3367.3 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.051
Residual factor for significantly intense reflections	0.0352
Weighted residual factors for significantly intense reflections	0.0776
Weighted residual factors for all reflections included in the refinement	0.0843
Goodness-of-fit parameter for all reflections included in the refinement	1.015
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4334391.cif
179446	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 4/33/43.	4334391.cif
100209	2014-02-04	cif/ Adding structures of 4334391 via cif-deposit CGI script.	4334391.cif