Information card for entry 7127374

Structure parameters

• Formula: C25 H40 B Br F3 N5 O3 S Zn
• Calculated formula: C25 H40 B Br F3 N5 O3 S Zn
• SMILES: Br[Zn]12[n]3c(C)cccc3c3[n]1n(c(c3)C(C)(C)C)CCC[B]1([NH2][NH2]2)C2CCCC1CCC2.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Mobility of Lewis acids within the secondary coordination sphere: toward a model for cooperative substrate binding.
• Authors of publication: Kiernicki, John J.; Norwine, Emily E.; Lovasz, Myles A.; Zeller, Matthias; Szymczak, Nathaniel K.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 86
• Pages of publication: 13105 - 13108
• a: 11.9524 ± 0.0006 Å
• b: 11.9577 ± 0.0006 Å
• c: 12.1827 ± 0.0007 Å
• α: 107.294 ± 0.0019°
• β: 93.865 ± 0.002°
• γ: 110.961 ± 0.0018°
• Cell volume: 1522.69 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0574
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No