Information card for entry 1542334

Structure parameters

• Chemical name: [Ru(Phen)2(DPPZ)]2PF6
• Formula: C47.5 H34.25 F12 N10.75 P2 Ru
• Calculated formula: C47.5 H34.25 F12 N10.75 P2 Ru
• SMILES: [Ru]123([n]4cccc5c6nc7ccccc7nc6c6ccc[n]1c6c45)([n]1cccc4ccc5ccc[n]2c5c14)[n]1cccc2ccc4ccc[n]3c4c12.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].N#CC.N#CC.N#CC
• Title of publication: Direct observation by time-resolved infrared spectroscopy of the bright and the dark excited states of the [Ru(phen)2(dppz)]2+light-switch compound in solution and when bound to DNA
• Authors of publication: Poynton, Fergus E.; Hall, James P.; Keane, Páraic M.; Schwarz, Christine; Sazanovich, Igor V.; Towrie, Michael; Gunnlaugsson, Thorfinnur; Cardin, Christine J.; Cardin, David J.; Quinn, Susan J.; Long, Conor; Kelly, John M.
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 5
• Pages of publication: 3075
• a: 20.7004 ± 0.0008 Å
• b: 32.7257 ± 0.0012 Å
• c: 14.3246 ± 0.0005 Å
• α: 90°
• β: 107.689 ± 0.001°
• γ: 90°
• Cell volume: 9245.2 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.063
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No