Information card for entry 7119056

Structure parameters

• Formula: C40 H42 N2 O Ru
• Calculated formula: C40 H42 N2 O Ru
• SMILES: [Ru]12345[NH](C6c7c([CH]4=[CH]5c4c6cccc4)cccc7)[C@@H]4CCCC[C@H]4[NH]1C1c4c([CH]2=[CH]3c2c1cccc2)cccc4.O1CCCC1.[Ru]12345[NH](C6c7c([CH]4=[CH]5c4c6cccc4)cccc7)[C@H]4CCCC[C@@H]4[NH]1C1c4c([CH]2=[CH]3c2c1cccc2)cccc4.O1CCCC1
• Title of publication: Insights into metal-ligand hydrogen transfer: a square-planar ruthenate complex supported by a tetradentate amino-amido-diolefin ligand
• Authors of publication: Demyan E. Prokopchuk; Alan J. Lough; Rafael E. Rodriguez-Lugo; Robert H. Morris; Hansjorg Grutzmacher
• Journal of publication: Chem.Commun.
• Year of publication: 2016
• Journal volume: 52
• Pages of publication: 6138
• a: 9.121 ± 0.002 Å
• b: 15.475 ± 0.003 Å
• c: 21.72 ± 0.005 Å
• α: 90°
• β: 92.615 ± 0.005°
• γ: 90°
• Cell volume: 3062.5 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.1213
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.1146
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No