Information card for entry 7127375

Structure parameters

• Formula: C29 H44 B Br2 N5 Zn
• Calculated formula: C29 H44 B Br2 N5 Zn
• SMILES: Br[Zn]1(Br)[n]2c(C)cccc2c2[n]1n(c(c2)C(C)(C)C)CC[B]1([NH2]N)C2CCCC1CCC2.c1ccccc1
• 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: 10.661 ± 0.0005 Å
• b: 11.8149 ± 0.0006 Å
• c: 13.2704 ± 0.0006 Å
• α: 105.494 ± 0.002°
• β: 99.734 ± 0.002°
• γ: 101.5 ± 0.002°
• Cell volume: 1534.07 ± 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: 0.0834
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0671
• Weighted residual factors for all reflections included in the refinement: 0.0786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No