Crystallography Open Database

Information card for entry 7714566

Preview

Coordinates	7714566.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H47 Cu F6 N3 O2 P3
Calculated formula	C52 H47 Cu F6 N3 O2 P3
SMILES	[Cu]12([P](c3ccccc3)(c3ccccc3)c3c(Oc4c([P]1(c1ccccc1)c1ccccc1)cccc4)cccc3)[n]1ccc(cc1c1[n]2ccc(c1)C#N)C.[P](F)(F)(F)(F)(F)[F-].O(CC)CC
Title of publication	Syntheses, characterization, crystal structures and applications as sensitizers in solar cells of novel heteroleptic Cu(I) complexes containing nitrile-substituted 2,2'-bipyridyl ligands.
Authors of publication	Tomás, Federico M A; Calvo, Natalia L.; Vega, Nadia C.; Vieyra, Faustino E Morán; Vega, Daniel R.; Comedi, David; Katz, Néstor E; Fagalde, Florencia
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2024
Journal volume	53
Journal issue	2
Pages of publication	808 - 819
a	10.9709 ± 0.0004 Å
b	12.4043 ± 0.0005 Å
c	19.8431 ± 0.0008 Å
α	106.02 ± 0.002°
β	96.377 ± 0.002°
γ	105.536 ± 0.002°
Cell volume	2450.27 ± 0.17 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1261
Residual factor for significantly intense reflections	0.0882
Weighted residual factors for significantly intense reflections	0.2077
Weighted residual factors for all reflections included in the refinement	0.2343
Goodness-of-fit parameter for all reflections included in the refinement	1.154
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
289522 (current)	2024-02-04	cif/ Updating files of 7714565, 7714566 Original log message: Adding full bibliography for 7714565--7714566.cif.	7714566.cif
287850	2023-11-29	cif/ Adding structures of 7714565, 7714566 via cif-deposit CGI script.	7714566.cif