Crystallography Open Database

Information card for entry 4346816

Preview

Coordinates	4346816.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H101 As2 Cs3 K N Na7 O111 Sb W19
Calculated formula	C9 H13 As2 Cs3.25 K0.875 N Na6 O93.75 Sb W19
SMILES	[W]1234(O[W]56(O[W]78(O1)(O[W]19%10(O[W]%11%12(O2)(O[W]2%13(O1)(O[W]1%14(O[W]%15(O3)(O%11)(O[W](O5)(O1)([O]%14%15[As]([O]467)[O]9%12%13)(=O)=O)=O)(O[W]1(O[W]345(O[W]679(O[W]%11%12(O3)(O[W]3%13(O[W]%14%15(O6)(O[W]6(O3)(O[W]3%16(O[W]%17(O7)(O%14)(O[W](O4)(O3)(O1)([O]%16%17[As]([O]%13%156)[O]59%11)=O)=O)(=O)=O)(=O)=O)=O)(O[Sb](c1c(cccc1)C[NH+](C)C)(O%10)(O8)O%12)=O)=O)=O)=O)(O2)(=O)=O)=O)=O)=O)=O)=O)(=O)=O)=O.[Cs+].[Cs+].[Cs+].[Cs+].[K+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
Title of publication	19-Tungstodiarsenate(III) Functionalized by Organoantimony(III) Groups: Tuning the Structure-Bioactivity Relationship.
Authors of publication	Yang, Peng; Lin, Zhengguo; Alfaro-Espinoza, Gabriela; Ullrich, Matthias S.; Raţ, Ciprian I; Silvestru, Cristian; Kortz, Ulrich
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	1
Pages of publication	251 - 258
a	18.538 ± 0.002 Å
b	23.043 ± 0.003 Å
c	26.853 ± 0.003 Å
α	90°
β	106.012 ± 0.005°
γ	90°
Cell volume	11026 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	10
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	0.0555
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.1244
Weighted residual factors for all reflections included in the refinement	0.1436
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
231997 (current)	2019-11-23	cif/ Adding structures of 4346816 via cif-deposit CGI script.	4346816.cif