Information card for entry 7127369

Structure parameters

• Formula: C15 H19 Br2 N3 Zn
• Calculated formula: C15 H19 Br2 N3 Zn
• SMILES: Br[Zn]1(Br)[n]2c(C)cccc2c2[n]1n(c(c2)C(C)(C)C)C=C
• 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: 13.6806 ± 0.0008 Å
• b: 9.1444 ± 0.0004 Å
• c: 14.0282 ± 0.0008 Å
• α: 90°
• β: 100.311 ± 0.002°
• γ: 90°
• Cell volume: 1726.6 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0981
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.0692
• Weighted residual factors for all reflections included in the refinement: 0.0821
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No