Information card for entry 1548942

Structure parameters

• Chemical name: LCAR780
• Formula: C70.5 H46 B F24 I N O P2 Rh
• Calculated formula: C70.5 H46 B F24 I N O P2 Rh
• SMILES: [I]1[Rh]([P](c2c1cccc2)(c1ccccc1)c1ccccc1)([P](c1ncccc1)(c1ccccc1)c1ccccc1)C#[O].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.CCCCC
• 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: 12.9235 ± 0.0009 Å
• b: 15.961 ± 0.0013 Å
• c: 18.3296 ± 0.0019 Å
• α: 79.049 ± 0.008°
• β: 71.52 ± 0.008°
• γ: 88.475 ± 0.006°
• Cell volume: 3518.3 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1538
• Residual factor for significantly intense reflections: 0.1068
• Weighted residual factors for significantly intense reflections: 0.3123
• Weighted residual factors for all reflections included in the refinement: 0.3366
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No