Information card for entry 1551979

Structure parameters

• Formula: C87 H114 Al F37 Ga N2 O4 P2 Rh
• Calculated formula: C87 H114 Al F37 Ga N2 O4 P2 Rh
• SMILES: CC1=CC(=[N](c2c(C(C)C)cccc2C(C)C)[Ga](N1c1c(cccc1C(C)C)C(C)C)[RhH2]([P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)[P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)C.O([Al](OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)(OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F.Fc1ccccc1
• 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: 15.8418 ± 0.0002 Å
• b: 17.8312 ± 0.0003 Å
• c: 19.9771 ± 0.0004 Å
• α: 67.4818 ± 0.0016°
• β: 79.5277 ± 0.0014°
• γ: 88.0398 ± 0.0013°
• Cell volume: 5122.13 ± 0.16 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0875
• Residual factor for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections: 0.2589
• Weighted residual factors for significantly intense reflections: 0.2565
• Weighted residual factors for all reflections included in the refinement: 0.2589
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0248
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No