Information card for entry 7127371

Structure parameters

• Formula: C24 H39 B Br N5 Zn
• Calculated formula: C24 H39 B Br N5 Zn
• SMILES: Cc1cccc2c3cc(C(C)(C)C)n4CCC[B]5(C6CCCC5CCC6)[NH](N)[Zn]([n]12)([n]34)Br
• 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: 10.8931 ± 0.0006 Å
• b: 11.4206 ± 0.0007 Å
• c: 12.3188 ± 0.0007 Å
• α: 83.305 ± 0.002°
• β: 63.943 ± 0.002°
• γ: 73.559 ± 0.002°
• Cell volume: 1320.41 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0489
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.0968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No