Information card for entry 7040581

Structure parameters

• Common name: (TBA)2[W6I8(CF3COO)6]
• Formula: C44 H72 F18 I8 N2 O12 W6
• Calculated formula: C44 H72 F18 I8 N2 O12 W6
• SMILES: C(F)(F)(C(=O)O[W]1234567I8[W]9%10%11%12%134([I]1[W]14%14%156%12(I6[W]%12%16%17%11%14([I]%11[W]%145%156%16([I]21)(I3[W]78%13%17%11%14([I]9%12)OC(=O)C(F)(F)F)OC(=O)C(F)(F)F)(I%104)OC(=O)C(F)(F)F)OC(=O)C(F)(F)F)OC(=O)C(F)(F)F)F.C(CCC)[N+](CCCC)(CCCC)CCCC.C(CCC)[N+](CCCC)(CCCC)CCCC
• Title of publication: A ligand substituted tungsten iodide cluster: luminescence vs. singlet oxygen production.
• Authors of publication: Riehl, Lara; Seyboldt, Alexander; Ströbele, Markus; Enseling, David; Jüstel, Thomas; Westberg, Michael; Ogilby, Peter R.; Meyer, H-Jürgen
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 39
• Pages of publication: 15500 - 15506
• a: 13.0862 ± 0.0004 Å
• b: 13.2146 ± 0.0004 Å
• c: 13.3544 ± 0.0004 Å
• α: 114.963 ± 0.002°
• β: 102.91 ± 0.003°
• γ: 102.138 ± 0.003°
• Cell volume: 1915.67 ± 0.13 ų
• Cell temperature: 243 ± 2 K
• Ambient diffraction temperature: 243 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0398
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0763
• Weighted residual factors for all reflections included in the refinement: 0.0786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.186
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No