Crystallography Open Database

Information card for entry 7062061

7062060 << 7062061 >> 7062062

Preview

Coordinates	7062061.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Rox101
Formula	C22 H24 Ag F3 N2 O3 S2 Se
Calculated formula	C22 H24 Ag F3 N2 O3 S2 Se
SMILES	[Ag]12([Se](c3c(cccc3)C[N]1(CC)CC)Cc1[n]2c(sc1)c1ccccc1)OS(=O)(=O)C(F)(F)F
Title of publication	On the coordination behaviour of diorganoselenium ligands based on amino and azole functionalities: silver(i) complexes with relevance for biological applications
Authors of publication	Popa, Roxana A.; David, Maria; Licarete, Emilia; Banciu, Manuela; Silvestru, Anca
Journal of publication	New Journal of Chemistry
Year of publication	2022
Journal volume	46
Journal issue	48
Pages of publication	23019 - 23029
a	10.457 ± 0.0002 Å
b	15.9675 ± 0.0004 Å
c	14.6466 ± 0.0004 Å
α	90°
β	102.627 ± 0.001°
γ	90°
Cell volume	2386.43 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
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	0.0219
Residual factor for significantly intense reflections	0.0202
Weighted residual factors for significantly intense reflections	0.0464
Weighted residual factors for all reflections included in the refinement	0.0471
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
280207 (current)	2023-01-06	cif/ Updating files of 7062059, 7062060, 7062061, 7062062 Original log message: Adding full bibliography for 7062059--7062062.cif.	7062061.cif
279054	2022-11-08	cif/ Adding structures of 7062059, 7062060, 7062061, 7062062 via cif-deposit CGI script.	7062061.cif