Crystallography Open Database

Information card for entry 7714565

Preview

Coordinates	7714565.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H44 Cu F6 N4 O2 P3
Calculated formula	C52 H44 Cu F6 N4 O2 P3
SMILES	[Cu]12([P](c3c(Oc4c([P]1(c1ccccc1)c1ccccc1)cccc4)cccc3)(c1ccccc1)c1ccccc1)[n]1c(c3[n]2ccc(c3)C#N)cc(cc1)C#N.[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	20.2471 ± 0.0008 Å
b	12.976 ± 0.0005 Å
c	18.7049 ± 0.0007 Å
α	90°
β	92.183 ± 0.001°
γ	90°
Cell volume	4910.7 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 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	0.0932
Residual factor for significantly intense reflections	0.0632
Weighted residual factors for significantly intense reflections	0.1455
Weighted residual factors for all reflections included in the refinement	0.1686
Goodness-of-fit parameter for all reflections included in the refinement	1.177
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.	7714565.cif
287850	2023-11-29	cif/ Adding structures of 7714565, 7714566 via cif-deposit CGI script.	7714565.cif