Information card for entry 1556550

Structure parameters

• Formula: C65 H55 Cl6 N3 P4 Ru
• Calculated formula: C65 H55 Cl6 N3 P4 Ru
• SMILES: [Ru]123(Cl)(Cl)[P](n4c5ccccc5c(c4[P]1(c1ccccc1)c1ccccc1)C)(n1c4c(c(c1[P]3(c1ccccc1)c1ccccc1)C)cccc4)n1c([P]2(c2ccccc2)c2ccccc2)c(c2c1cccc2)C.ClCCl.ClCCl
• Title of publication: 3-Methylindole-Based Tripodal Tetraphosphine Ruthenium Complexes in N2 Coordination and Reduction and Formic Acid Dehydrogenation
• Authors of publication: Van de Watering, F.F.; Heijtbrink, N.; Van der Vlugt, J.I.; Dzik, W.I.; De Bruin, B.; Reek, J.N.H.
• Journal of publication: Inorganics
• Year of publication: 2017
• Journal volume: 5
• Pages of publication: 73
• a: 19.1879 ± 0.0009 Å
• b: 18.1604 ± 0.0008 Å
• c: 19.7879 ± 0.0009 Å
• α: 90°
• β: 91.012 ± 0.002°
• γ: 90°
• Cell volume: 6894.2 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0505
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1353
• Weighted residual factors for all reflections included in the refinement: 0.1435
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No