Information card for entry 2021780

Structure parameters

• Chemical name: {Bis[(2-diphenylphosphanyl)phenyl] ether-κ^2^<i>P</i>,<i>P</i>'}(η^4^-norbornadiene)rhodium(I) tetrafluoridoborate
• Formula: C43 H36 B F4 O P2 Rh
• Calculated formula: C43 H36 B F4 O P2 Rh
• SMILES: [Rh]1234([P](c5ccccc5Oc5ccccc5[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[CH]1=[CH]2C2[CH]3=[CH]4C1C2.[B](F)(F)(F)[F-]
• 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: 21.8106 ± 0.0003 Å
• b: 18.0754 ± 0.0002 Å
• c: 18.1455 ± 0.0002 Å
• α: 90°
• β: 100.742 ± 0.001°
• γ: 90°
• Cell volume: 7028.24 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.0473
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes