Information card for entry 1551978

Structure parameters

• Formula: C88 H81 B F24 Ga N2 P2 Rh
• Calculated formula: C88 H81 B F24 Ga N2 P2 Rh
• SMILES: [B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(C(F)(F)F)cc(c1)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.[P]1(CCC[P](c2ccccc2)(c2ccccc2)[Rh]21[H][Ga]1([H]2)[N](=C(C)C=C(N1c1c(C(C)C)cccc1C(C)C)C)c1c(C(C)C)cccc1C(C)C)(c1ccccc1)c1ccccc1
• Title of publication: Structural snapshots of concerted double E-H bond activation at a transition metal centre
• Authors of publication: Joseph A. B. Abdalla; Alexa Caise; Christian P. Sindlinger; Remi Tirfoin; Amber L. Thompson; Alison J. Edwards; Simon Aldridge
• Journal of publication: Nature Chemistry
• Year of publication: 2017
• Journal volume: 9
• Pages of publication: 1256 - 1262
• a: 16.1707 ± 0.0001 Å
• b: 13.4756 ± 0.0001 Å
• c: 40.4746 ± 0.0003 Å
• α: 90°
• β: 99.5199 ± 0.0006°
• γ: 90°
• Cell volume: 8698.35 ± 0.11 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0719
• Residual factor for significantly intense reflections: 0.0693
• Weighted residual factors for all reflections: 0.1682
• Weighted residual factors for significantly intense reflections: 0.1657
• Weighted residual factors for all reflections included in the refinement: 0.1682
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9609
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No