Information card for entry 7106223

Structure parameters

• Formula: C30 H32 I4 N6 O12 Ru S2
• Calculated formula: C30 H32 I4 N6 O12 Ru S2
• SMILES: [Ru]12(N=C=[S][I]I)([n]3ccc(cc3c3[n]1ccc(c3)C(=O)O)C(=O)O)([n]1ccc(cc1c1[n]2ccc(C(=O)O)c1)C(=O)O)N=C=[S][I]I.OC.OC.OC.CO
• Title of publication: Halogen bonding - a key step in charge recombination of the dye-sensitized solar cell
• Authors of publication: Matti Tuikka; Pipsa Hirva; Kari Rissanen; Jouko Korppi-Tommola; Matti Haukka
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 4499
• a: 9.4272 ± 0.0006 Å
• b: 10.9639 ± 0.0007 Å
• c: 21.8249 ± 0.0013 Å
• α: 89.605 ± 0.003°
• β: 81.177 ± 0.003°
• γ: 72.8 ± 0.003°
• Cell volume: 2127.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0742
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1281
• Weighted residual factors for all reflections included in the refinement: 0.1402
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No