Information card for entry 7038373

Structure parameters

• Common name: E in manuscript
• Formula: C49 H48 Cl3 O2 P3 Ru
• Calculated formula: C49 H48 Cl3 O2 P3 Ru
• SMILES: [RuH]1(Cl)(C#[O])([P](CC(C)(CO)C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)Cl
• Title of publication: Triphos derivatives and diphosphines as ligands in the ruthenium-catalysed alcohol amination with NH3.
• Authors of publication: Nakagawa, N.; Derrah, E. J.; Schelwies, M.; Rominger, F.; Trapp, O.; Schaub, T.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 16
• Pages of publication: 6856 - 6865
• a: 11.8254 ± 0.0008 Å
• b: 26.2437 ± 0.0018 Å
• c: 14.7497 ± 0.001 Å
• α: 90°
• β: 94.4486 ± 0.0012°
• γ: 90°
• Cell volume: 4563.7 ± 0.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0957
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.148
• Weighted residual factors for all reflections included in the refinement: 0.1667
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No