Information card for entry 7230085

Structure parameters

• Formula: C30 H42 N6 O86 P2 S6 W24
• Calculated formula: C30 H30 N6 O86 P2 S6 W24
• SMILES: c1cc(cc[nH+]1)SSc1cc[nH+]cc1.[O]1=P23O[W]456(O[W]78(O[W]9(O4)(O[W]4%10(O[W]%11(O9)(O[W]9%12(O[W]%13%141(O[W](O6)(O[W](O4)(O5)(=O)O[W](O%13)(=O)(O9)O%10)(=O)O[W](O7)(=O)(O[W](O8)(O%11)(O%12)=O)O%14)=O)=O)=O)(O2)=O)=O)(=O)O3)=O.P(=O)([O-])([O-])[O-].[W]123(=O)O[W]45(O[W]6(O1)(=O)O[W]17(O[W]8(O[W]9(O2)(O[W]2(O[W]%10(O4)(O[W](O1)(O6)(=O)O[W]1(O[W](O8)(O[W](O2)(O1)(O9)=O)(O7)=O)(O%10)=O)=O)(O5)=O)=O)(O3)=O)=O)=O.O.O.c1cc(cc[nH+]1)SSc1cc[nH+]cc1.c1cc(cc[nH+]1)SSc1cc[nH+]cc1.O.O.O.O
• Title of publication: Supramolecular cooperative interaction-induced assembly of phosphotungstate polyanions and sulfur-containing pyridine-based cations
• Authors of publication: Tian, Xuerui; Xin, Xing; Gao, Yuanzhe; Han, Zhangang
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 11
• Pages of publication: 1588
• a: 18.3054 ± 0.0007 Å
• b: 18.3054 ± 0.0007 Å
• c: 24.9411 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 7237.8 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3 :H
• Hall space group symbol: R 3
• Residual factor for all reflections: 0.0325
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0718
• Weighted residual factors for all reflections included in the refinement: 0.0723
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No