Information card for entry 2021782

Structure parameters

• Chemical name: {Bis[(2-diphenylphosphanyl)phenyl] ether-κ^2^<i>P</i>,<i>P</i>'}chlorido(η^4^-norbornadiene)rhodium(I)
• Formula: C43 H36 Cl O P2 Rh
• Calculated formula: C43 H36 Cl O P2 Rh
• SMILES: [Rh]1234(Cl)([P](c5ccccc5Oc5ccccc5[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[CH]1=[CH]2C2[CH]3=[CH]4C1C2
• Title of publication: Two precatalysts for application in propargylic CH activation
• Authors of publication: Möller, Saskia; Drexler, Hans-Joachim; Heller, Detlef
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 10
• a: 10.3662 ± 0.0005 Å
• b: 12.0008 ± 0.0005 Å
• c: 15.4693 ± 0.0007 Å
• α: 83.69 ± 0.001°
• β: 89.763 ± 0.001°
• γ: 64.953 ± 0.001°
• Cell volume: 1730.97 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0303
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0673
• Weighted residual factors for all reflections included in the refinement: 0.0721
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes