Information card for entry 4132732

Structure parameters

• Formula: C49 H40 B F15 Mo O2 P2
• Calculated formula: C49 H40 B F15 Mo O2 P2
• SMILES: [Mo]12345678([P](c9c([c]%102[cH]7[cH]6[c]5([cH]4[cH]3%10)c2c([P]1(C(C)C)C(C)C)cccc2)cccc9)(C(C)C)C(C)C)[O]=[C]8=[O][B](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: Lewis Acid Enhancement of Proton Induced CO₂ Cleavage: Bond Weakening and Ligand Residence Time Effects.
• Authors of publication: Buss, Joshua A.; VanderVelde, David G.; Agapie, Theodor
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 32
• Pages of publication: 10121 - 10125
• a: 9.4051 ± 0.0004 Å
• b: 11.3058 ± 0.0005 Å
• c: 22.0674 ± 0.001 Å
• α: 103.065 ± 0.002°
• β: 94.669 ± 0.002°
• γ: 96.976 ± 0.002°
• Cell volume: 2254.39 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0334
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0647
• Weighted residual factors for all reflections included in the refinement: 0.0678
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No