Crystallography Open Database

Information card for entry 1567296

Preview

Coordinates	1567296.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H46 Cu F6 N10 O10 S2
Calculated formula	C38 H46 Cu F6 N10 O10 S2
SMILES	[Cu]12([N](=C(N(C)C)N(C)C)c3cccc4ccc([n]1c34)C(=O)OC)[N](=C(N(C)C)N(C)C)c1c3[n]2c(C(=O)OC)ccc3ccc1.FC(S(=O)(=O)[O-])(F)F.S(=O)(=O)([O-])C(F)(F)F.N#CC.N#CC
Title of publication	Manipulating electron transfer – the influence of substituents on novel copper guanidine quinolinyl complexes
Authors of publication	Heck, Joshua; Metz, Fabian; Buchenau, Sören; Teubner, Melissa; Grimm-Lebsanft, Benjamin; Spaniol, Thomas P.; Hoffmann, Alexander; Rübhausen, Michael A.; Herres-Pawlis, Sonja
Journal of publication	Chemical Science
Year of publication	2022
Journal volume	13
Journal issue	28
Pages of publication	8274 - 8288
a	13.547 ± 0.003 Å
b	12.641 ± 0.003 Å
c	26.447 ± 0.005 Å
α	90°
β	93.99 ± 0.03°
γ	90°
Cell volume	4518 ± 1.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0892
Residual factor for significantly intense reflections	0.0426
Weighted residual factors for significantly intense reflections	0.1006
Weighted residual factors for all reflections included in the refinement	0.1104
Goodness-of-fit parameter for all reflections included in the refinement	0.931
Diffraction radiation probe	x-ray
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
276801 (current)	2022-07-23	cif/ Adding structures of 1567283, 1567284, 1567285, 1567286, 1567287, 1567288, 1567289, 1567290, 1567291, 1567292, 1567293, 1567294, 1567295, 1567296, 1567297 via cif-deposit CGI script.	1567296.cif