Crystallography Open Database

Information card for entry 4334647

Preview

Coordinates	4334647.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C6 H86 Bi2 Mn2 N4 Na4 O104 W20
Calculated formula	C6 H86 Bi2 Mn2 N4 Na4 O104 W20
SMILES	[Bi]12[O]34[W]567(=O)O[W]89%10(O[W]%11%12%13(O[W]%14%15%16(O[W]%17%18%19(=O)O[W](O[W](O[W]%20(O[W]%21(=O)(=O)(O5)O[W]5%22(=O)(=[O][Mn]([O]=[W]4(O[W]3(=O)(O8)(O%15)O7)(=O)(O6)O%18)([O]=%17)([OH2])([OH2])[OH2])[O]34[Bi]6[O]78[W]%15%17(=O)(O[W]%184(O[W]43(O[W]3%23%24(O[W]%25%26(=O)(O[W](O%21)(O3)(=O)(O4)[O]6%24%26)=[O][Mn]([O]=%20)([OH2])([OH2])([OH2])[O]=[W]8(O[W]7(=O)(O%18)(O%23)O%17)(=O)(O%15)O%25)=O)(=O)O5)(=O)O%22)=O)([O]19%11)(O%13)O%10)(=O)=O)(O%14)(=O)(O%12)[O]2%16%19)=O)=O)=O.[Na+].[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.c1[nH]cc[nH+]1.[Na+].[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.c1[nH]cc[nH+]1
Title of publication	Novel Antitumor Agent, Trilacunary Keggin-Type Tungstobismuthate, Inhibits Proliferation and Induces Apoptosis in Human Gastric Cancer SGC-7901 Cells
Authors of publication	Lu Wang; Bai-Bin Zhou; Kai Yu; Zhan-Hua Su; Song Gao; Li-Li Chu; Jia-Ren Liu; Guo-Yu Yang
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	5119 - 5127
a	12.4895 ± 0.0006 Å
b	13.7523 ± 0.0006 Å
c	17.0756 ± 0.0008 Å
α	69.629 ± 0.002°
β	83.356 ± 0.002°
γ	64.836 ± 0.002°
Cell volume	2486.7 ± 0.2 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.109
Residual factor for significantly intense reflections	0.0665
Weighted residual factors for significantly intense reflections	0.1481
Weighted residual factors for all reflections included in the refinement	0.1768
Goodness-of-fit parameter for all reflections included in the refinement	0.995
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
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4334647.cif
179449	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/46.	4334647.cif
100517	2014-02-06	cif/ Adding structures of 4334647 via cif-deposit CGI script.	4334647.cif