Information card for entry 4309848

Structure parameters

• Formula: C23 H33 F12 N5 O P2 Ru S
• Calculated formula: C23 H33 F12 N5 O P2 Ru S
• SMILES: [Ru]123([S](=O)(C)C)([n]4ccccc4c4[n]1c(ccc4)c1[n]2cccc1)[N](CC[N]3(C)C)(C)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Designing Molecular Bistability in Ruthenium Dimethyl Sulfoxide Complexes
• Authors of publication: Aaron A. Rachford; Jeffrey L. Petersen; Jeffrey J. Rack
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 8065 - 8075
• a: 19.8629 ± 0.0011 Å
• b: 10.0815 ± 0.0005 Å
• c: 16.1698 ± 0.0009 Å
• α: 90°
• β: 104.651 ± 0.001°
• γ: 90°
• Cell volume: 3132.7 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0551
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.1147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No