Information card for entry 7714785

Structure parameters

• Common name: Ru(II) complex of pyrazine-triazole ligand
• Chemical name: [Ru(Lpyrazine)3](PF6)2.2MeCN
• Formula: C61 H51 F12 N17 P2 Ru
• Calculated formula: C61 H51 F12 N17 P2 Ru
• SMILES: [Ru]123([n]4nc(n(c4c4[n]1ccnc4)c1ccc(cc1)C)c1ccccc1)([n]1nc(n(c1c1[n]2ccnc1)c1ccc(cc1)C)c1ccccc1)[n]1c(c2[n]3nc(n2c2ccc(cc2)C)c2ccccc2)cncc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].N#CC.C(#N)C
• 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: 18.2893 ± 0.0005 Å
• b: 17.5489 ± 0.0006 Å
• c: 18.9097 ± 0.0006 Å
• α: 90°
• β: 95.352 ± 0.003°
• γ: 90°
• Cell volume: 6042.7 ± 0.3 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 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: 0.1173
• Residual factor for significantly intense reflections: 0.0741
• Weighted residual factors for significantly intense reflections: 0.1736
• Weighted residual factors for all reflections included in the refinement: 0.1992
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No