Information card for entry 1548941

Structure parameters

• Common name: XBphos-Rh
• Chemical name: LCAR666
• Formula: C69.17 H38.35 B Cl2.35 F28 I N Na0 O P2 Rh
• Calculated formula: C69.1736 H38.3472 B Cl2.3472 F28 I N O P2 Rh
• SMILES: [I]1[Rh]([P](c2c(F)c(F)c(F)c(F)c12)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ncccc1)C#[O].ClCCl.ClCCl.FC(F)(F)c1cc(cc(c1)C(F)(F)F)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Title of publication: <b>XBphos-Rh</b>: a halogen-bond assembled supramolecular catalyst.
• Authors of publication: Carreras, Lucas; Serrano-Torné, Marta; van Leeuwen, Piet W. N. M.; Vidal-Ferran, Anton
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 15
• Pages of publication: 3644 - 3648
• a: 12.9788 ± 0.0003 Å
• b: 15.9249 ± 0.0002 Å
• c: 18.4205 ± 0.0004 Å
• α: 77.6077 ± 0.0015°
• β: 73.186 ± 0.0018°
• γ: 88.345 ± 0.0014°
• Cell volume: 3557.34 ± 0.13 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 11
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0998
• Residual factor for significantly intense reflections: 0.0862
• Weighted residual factors for significantly intense reflections: 0.2044
• Weighted residual factors for all reflections included in the refinement: 0.2106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.179
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No