Information card for entry 7014474

Structure parameters

• Formula: C32 H60 Cl2 F12 N12 O14 P4 Ru S4
• Calculated formula: C32 H60 Cl2 F12 N12 O14 P4 Ru S4
• SMILES: [Ru](Cl)(Cl)([P]12C[N+]3(CN(C1)CN(C2)C3)C)([P]12C[N+]3(CN(C2)CN(C1)C3)C)([P]12CN3CN(C1)C[N+](C2)(C3)C)[P]12CN3CN(C1)C[N+](C2)(C3)C.S(=O)(=O)(C(F)(F)F)[O-].S(=O)(=O)(C(F)(F)F)[O-].S(=O)(=O)(C(F)(F)F)[O-].S(=O)(=O)(C(F)(F)F)[O-].O.O
• Title of publication: Photo-aquation of cis-[RuCl2(mPTA)4](CF3SO3)4 in water (mPTA = N-methyl-1,3,5-triaza-7-phosphaadamantane).
• Authors of publication: Girotti, Rugiada; Romerosa, Antonio; Mañas, Sonia; Serrano-Ruiz, Manuel; Perutz, Robin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 4
• Pages of publication: 828 - 836
• a: 12.47 ± 0.0015 Å
• b: 13.741 ± 0.0019 Å
• c: 16.466 ± 0.002 Å
• α: 95.73 ± 0.003°
• β: 104.781 ± 0.003°
• γ: 92.138 ± 0.002°
• Cell volume: 2708.7 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1038
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for significantly intense reflections: 0.1423
• Weighted residual factors for all reflections included in the refinement: 0.163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No