Information card for entry 1556549

Structure parameters

• Formula: C69 H45 F18 N5 P4 Ru
• Calculated formula: C69 H45 F18 N5 P4 Ru
• SMILES: [Ru]123([P](n4c5c(c(c4[P]1(c1n([P]2(c2ccc(cc2)C(F)(F)F)c2ccc(cc2)C(F)(F)F)c2c(c1C)cccc2)c1n([P]3(c2ccc(cc2)C(F)(F)F)c2ccc(cc2)C(F)(F)F)c2ccccc2c1C)C)cccc5)(c1ccc(cc1)C(F)(F)F)c1ccc(cc1)C(F)(F)F)[N]#N
• 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: 14.2851 ± 0.0006 Å
• b: 18.909 ± 0.0008 Å
• c: 29.8721 ± 0.0012 Å
• α: 90°
• β: 97.011 ± 0.002°
• γ: 90°
• Cell volume: 8008.6 ± 0.6 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.088
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.1867
• Weighted residual factors for all reflections included in the refinement: 0.2002
• Goodness-of-fit parameter for all reflections included in the refinement: 1.436
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No