Information card for entry 7127381

Structure parameters

• Formula: C28 H46 B Br F3 N5 O4 S Zn
• Calculated formula: C28 H46 B Br F3 N5 O4 S Zn
• SMILES: Cc1cccc2c3cc(C(C)(C)C)n4CC[B]5(C6CCCC5CCC6)[NH2][NH2][Zn]([n]12)([n]34)Br.C(F)(F)(F)S(=O)(=O)[O-].C1CCCO1
• 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: 11.5579 ± 0.0007 Å
• b: 12.4732 ± 0.0008 Å
• c: 14.2722 ± 0.0009 Å
• α: 106.92 ± 0.002°
• β: 101.436 ± 0.002°
• γ: 113.029 ± 0.002°
• Cell volume: 1693.95 ± 0.19 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: 0.0458
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0801
• Weighted residual factors for all reflections included in the refinement: 0.0857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No