Information card for entry 7040580

Structure parameters

• Formula: C32 H72 I14 N2 W6
• Calculated formula: C32 H72 I14 N2 W6
• SMILES: C(CCC)[N+](CCCC)(CCCC)CCCC.[I]12[W]345678([I]9[W]%10%11%12%1314(I)[W]14%14%1559([I]3[W]359%167%15([I]1[W]17%12%149([I]3[W]28%13%167([I]%101)([I]65)I)([I]%114)I)I)I)I.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: 11.5768 ± 0.0002 Å
• b: 11.4916 ± 0.0003 Å
• c: 24.5672 ± 0.0005 Å
• α: 90°
• β: 96.776 ± 0.002°
• γ: 90°
• Cell volume: 3245.49 ± 0.12 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor R(I) for significantly intense reflections: 6.187
• Goodness-of-fit parameter for all reflections: 1.02
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 1.5406 Å
• Diffraction radiation type: CuKalpha1
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No