Crystallography Open Database

Information card for entry 1512738

Preview

Coordinates	1512738.cif
External links	PubChem

Structure parameters

Common name	Me2salF4
Formula	C22 H22 F4 N2 O2
Calculated formula	C22 H22 F4 N2 O2
SMILES	Fc1c(O)c(/C(=N/[C@H]2[C@H](/N=C(c3c(O)c(F)cc(F)c3)\C)CCCC2)C)cc(F)c1
Title of publication	Redox chemistry of copper complexes with various salen type ligands
Authors of publication	Katharina Butsch; Thomas Gunther; Axel Klein; Kathrin Stirnat; Albrecht Berkessel; Jorg Neudorfl
Journal of publication	Inorganica Chimica Acta
Year of publication	2012
Journal volume	393
Pages of publication	237 - 246
a	10.8776 ± 0.0007 Å
b	13.7904 ± 0.0008 Å
c	27.529 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	4129.5 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1427
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for significantly intense reflections	0.076
Weighted residual factors for all reflections included in the refinement	0.094
Goodness-of-fit parameter for all reflections included in the refinement	0.966
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1512738.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1512738.cif
90813	2013-11-18	cif/ Adding structures of 1512738 via cif-deposit CGI script.	1512738.cif