Information card for entry 7004362

Structure parameters

• Formula: C31 H34 F12 N5 O4 P3 Ru
• Calculated formula: C31 H34 F12 N5 O4 P3 Ru
• SMILES: CO[P](OC)(OC)[Ru]123([n]4ccccc4c4cccc[n]14)[n]1ccccc1c1cccc(c4cccc[n]34)[n]21.C(=O)(C)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Broad HOMO‒LUMO gap tuning through the coordination of a single phosphine, aminophosphine or phosphite onto a Ru(tpy)(bpy)2+ core
• Authors of publication: Dixon, Isabelle M.; Lebon, Emilie; Loustau, Gilles; Sutra, Pierre; Vendier, Laure; Igau, Alain; Juris, Alberto
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 41
• Pages of publication: 5627 - 5635
• a: 22.058 ± 0.003 Å
• b: 16.561 ± 0.003 Å
• c: 12.834 ± 0.002 Å
• α: 90°
• β: 126.38 ± 0.019°
• γ: 90°
• Cell volume: 3774.5 ± 1.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0502
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0808
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No