Information card for entry 2019281

Structure parameters

• Common name: (S)-[Ru^II^(H)~2~(N-(pyridine-2-ylmethyl)(tropNH)(PPh~3~)].THF
• Chemical name: Dihydrido[(η-10,11)-(<i>SR</i>)<i>N</i>-(pyridine-2-ylmethyl-κ<i>N</i>)-5<i>H</i>-dibenzo[<i>a</i>,<i>d</i>]cyclohepten-5-amine](triphenylphosphane-κ<i>P</i>)ruthenium(II) tetrahydrofuran monosolvate
• Formula: C43 H43 N2 O P Ru
• Calculated formula: C43 H43 N2 O P Ru
• SMILES: [RuH2]123([P](c4ccccc4)(c4ccccc4)c4ccccc4)[NH](C4c5c([CH]2=[CH]3c2c4cccc2)cccc5)Cc2[n]1cccc2.O1CCCC1
• Title of publication: Ru^II^‒hydride‒<i>trop</i> complexes: X-ray single-crystal determination and quantum-chemical calculations
• Authors of publication: Santiso-Quinones, Gustavo; Rodriguez-Lugo, Rafael; Sacchetti, Vittorio; Grützmacher, Hansjörg
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 12
• Pages of publication: 1421 - 1426
• a: 10.6656 ± 0.0008 Å
• b: 11.8605 ± 0.0009 Å
• c: 14.6067 ± 0.0011 Å
• α: 108.659 ± 0.001°
• β: 92.297 ± 0.001°
• γ: 99.04 ± 0.001°
• Cell volume: 1720.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0702
• Weighted residual factors for all reflections included in the refinement: 0.0743
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No