Information card for entry 7039901

Structure parameters

• Formula: C41 H40 F12 N8 O P2 Ru
• Calculated formula: C41 H40 F12 N8 O P2 Ru
• SMILES: [P](F)(F)(F)(F)(F)[F-].[n]12ccccc1c1cc(cc3c4cccc[n]4[Ru]452([n]13)[n]1ccccc1c1cccc([n]41)N1CCC[N]2=C1N5CCC2)c1ccccc1.O=C(C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Ruthenium bistridentate complexes with non-symmetrical hexahydro-pyrimidopyrimidine ligands: a structural and theoretical investigation of their optical and electrochemical properties.
• Authors of publication: Laramée-Milette, Baptiste; Hanan, Garry S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 31
• Pages of publication: 12507 - 12517
• a: 13.4632 ± 0.0003 Å
• b: 17.4582 ± 0.0005 Å
• c: 19.4702 ± 0.0005 Å
• α: 69.392 ± 0.001°
• β: 80.492 ± 0.001°
• γ: 79.524 ± 0.001°
• Cell volume: 4186.57 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.0357
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.0857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.3418 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No