Information card for entry 1573068

Structure parameters

• Formula: C36 H53 I N4 Zn
• Calculated formula: C30 H39 I N4 Zn
• SMILES: I[Zn]1([n]2ccc(N(C)C)cc2)[N](=C(C=C(N1c1c(C)cc(cc1C)C)C)C)c1c(cc(cc1C)C)C
• Title of publication: Zinc borylation and reduction by a diborane(4) species <i>via</i> B-O bond formation.
• Authors of publication: Griffin, Liam P.; Aldridge, Simon
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 46
• Pages of publication: 19577 - 19582
• a: 8.6093 ± 0.0001 Å
• b: 29.1368 ± 0.0003 Å
• c: 14.2475 ± 0.0002 Å
• α: 90°
• β: 91.376 ± 0.001°
• γ: 90°
• Cell volume: 3572.92 ± 0.07 ų
• Cell temperature: 149.98 ± 0.16 K
• Ambient diffraction temperature: 149.98 ± 0.16 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: 0.0286
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0606
• Weighted residual factors for all reflections included in the refinement: 0.0622
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No