Information card for entry 7027696

Structure parameters

• Formula: C28 H40 F18 N11 P3 Ru
• Calculated formula: C28 H40 F18 N11 P3 Ru
• SMILES: [Ru]([n]1ccccc1)([n]1cc2c3c(c1)ccc1c3c(cc2)c[n+](c1)C)([NH3])([NH3])([NH3])[NH3].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].N#CC.N#CC.N#CC.N#CC
• Title of publication: Tuning of charge-transfer absorption and molecular quadratic non-linear optical properties in ruthenium(II) ammine complexes †
• Authors of publication: Coe, Benjamin J.; Harris, James A.; Asselberghs, Inge; Persoons, André; Jeffery, John C.; Rees, Leigh H.; Gelbrich, Thomas; Hursthouse, Michael B.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1999
• Journal issue: 20
• Pages of publication: 3617
• a: 12.8413 ± 0.0003 Å
• b: 23.9689 ± 0.0003 Å
• c: 14.0305 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4318.47 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0972
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No