Information card for entry 4124600

Structure parameters

• Formula: C45 H36 B F10 O P
• Calculated formula: C45 H36 B F10 O P
• SMILES: [PH+](c1cccc2c1Oc1c(cccc1C2(C)C)[BH](c1c(F)c(F)c(F)c(c1F)F)c1c(F)c(F)c(F)c(c1F)F)(c1c(C)cc(C)cc1C)c1c(cc(C)cc1C)C
• Title of publication: Facile Reversibility by Design: Tuning Small Molecule Capture and Activation by Single Component Frustrated Lewis Pairs.
• Authors of publication: Mo, Zhenbo; Kolychev, Eugene L.; Rit, Arnab; Campos, Jesús; Niu, Haoyu; Aldridge, Simon
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 38
• Pages of publication: 12227 - 12230
• a: 18.0706 ± 0.0002 Å
• b: 20.3168 ± 0.0003 Å
• c: 21.2135 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7788.26 ± 0.18 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P c n b
• Hall space group symbol: -P 2b 2ac
• Residual factor for all reflections: 0.089
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for all reflections: 0.1556
• Weighted residual factors for significantly intense reflections: 0.1138
• Weighted residual factors for all reflections included in the refinement: 0.1556
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9853
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No