Information card for entry 7714786

Structure parameters

• Common name: Ru(II) complex of pyrimidine-triazole ligand
• Chemical name: [Ru(L4-pyrimidine)3](PF6)2.2MeCN?Et2O
• Formula: C57 H45 F12 N15 P2 Ru
• Calculated formula: C57 H45 F12 N15 P2 Ru
• SMILES: [Ru]123([n]4nc(n(c4c4[n]2cncc4)c2ccc(C)cc2)c2ccccc2)([n]2nc(n(c2c2[n]3cncc2)c2ccc(cc2)C)c2ccccc2)[n]2c(c3[n]1nc(n3c1ccc(C)cc1)c1ccccc1)ccnc2.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Predictable electronic tuning of Fe^II and Ru^II complexes <i>via</i> choice of azine: correlation of ligand p<i>K</i>_a with <i>E</i>_pa(M^III/II) of complex.
• Authors of publication: Robb, Matthew G.; Bondì, Luca; Rodríguez-Jiménez, Santiago; Garden, Anna L.; Jerabek, Paul; Brooker, Sally
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 5
• Pages of publication: 1999 - 2007
• a: 14.436 ± 0.001 Å
• b: 16.0577 ± 0.001 Å
• c: 17.3704 ± 0.0012 Å
• α: 103.299 ± 0.006°
• β: 112.553 ± 0.007°
• γ: 105.024 ± 0.006°
• Cell volume: 3337.6 ± 0.5 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.124
• Residual factor for significantly intense reflections: 0.0967
• Weighted residual factors for significantly intense reflections: 0.2727
• Weighted residual factors for all reflections included in the refinement: 0.3036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No