Crystallography Open Database

Information card for entry 1566176

Preview

Coordinates	1566176.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H30 N3 O46 P W12
Calculated formula	C12 H30 N3 O46 P W12
SMILES	C(CCC[NH3+])(O)=O.O1[W]23(O[W]456(=O)O[W]78(=O)(O2)O[W]29(O[W]%10(O7)(=O)O[W]7%11%12(=O)O[W](O[W]%13(O[W]%14(O[W](O[W](=O)(O2)(O[W]1(O%14)(O%13)=O)(O3)[O]=P(O8)(O6)O%12)(O9)(=O)O%11)(O7)=O)(O4)=O)(O%10)(=O)O5)=O)=O.C(CCC[NH3+])(O)=O.C(CCC[NH3+])(O)=O
Title of publication	Modeling metal oxide nanoparticle GABA interactions: Complexation between the Keggin POM and γ-aminobutyric acid in the solid state and in solution influenced by additional ligands
Authors of publication	Svensson, Fredric G.; Simon, Philipp; Kessler, Vadim G.
Journal of publication	Inorganica Chimica Acta
Year of publication	2021
Journal volume	526
Pages of publication	120547
a	18.303 ± 0.016 Å
b	18.303 ± 0.016 Å
c	24.5 ± 0.02 Å
α	90°
β	90°
γ	120°
Cell volume	7108 ± 11 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.1305
Residual factor for significantly intense reflections	0.0812
Weighted residual factors for significantly intense reflections	0.2178
Weighted residual factors for all reflections included in the refinement	0.2418
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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
272289 (current)	2022-01-27	cif/ Adding structures of 1566176 via cif-deposit CGI script.	1566176.cif