Crystallography Open Database

Information card for entry 7116756

Preview

Structure parameters

Formula	C18 H18 Cu F N4 O3
Calculated formula	C18 H18 Cu F N4 O3
SMILES	[Cu]123[N](Cc4[n]1c(O)ccc4)(Cc1[n]2c(O)ccc1)Cc1[n]3c(O)ccc1.[F-]
Title of publication	Redox-induced fluoride ligand dissociation stabilized by intramolecular hydrogen bonding
Authors of publication	Cameron M. Moore; Nathaniel K. Szymczak
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	5490
a	8.793 ± 0.0002 Å
b	14.8014 ± 0.0003 Å
c	13.3814 ± 0.0009 Å
α	90°
β	93.525 ± 0.007°
γ	90°
Cell volume	1738.28 ± 0.13 Å³
Cell temperature	85 ± 2 K
Ambient diffraction temperature	85 ± 2 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	0.0539
Residual factor for significantly intense reflections	0.0533
Weighted residual factors for significantly intense reflections	0.1413
Weighted residual factors for all reflections included in the refinement	0.1415
Goodness-of-fit parameter for all reflections included in the refinement	1.276
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7116756.cif
180281	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/67.	7116756.cif
133980	2015-03-17	cif/ Adding structures of 7116755, 7116756 via cif-deposit CGI script.	7116756.cif