Information card for entry 1551980

Structure parameters

• Formula: C71 H91 Al F36 Ga N2 O4 P2 Rh
• Calculated formula: C71 H91 Al F36 Ga N2 O4 P2 Rh
• SMILES: C1(=[N](c2c(cccc2C(C)C)C(C)C)[Ga]23([H][Rh]43([H]2)[P](CC[P]4(C2CCCCC2)C2CCCCC2)(C2CCCCC2)C2CCCCC2)N(C(=C1)C)c1c(cccc1C(C)C)C(C)C)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
• 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: 11.0613 ± 0.0002 Å
• b: 18.6711 ± 0.0003 Å
• c: 20.1393 ± 0.0004 Å
• α: 87.3183 ± 0.0014°
• β: 84.9976 ± 0.0015°
• γ: 88.3665 ± 0.0015°
• Cell volume: 4137.67 ± 0.13 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: 0.0611
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for all reflections: 0.1451
• Weighted residual factors for significantly intense reflections: 0.1427
• Weighted residual factors for all reflections included in the refinement: 0.1451
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9245
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No