Information card for entry 7132825

Structure parameters

• Formula: C12 H11 Br2 N3 Zn
• Calculated formula: C12 H11 Br2 N3 Zn
• SMILES: Br[Zn]1(Br)[n]2c(N[N]1=Cc1ccccc1)cccc2
• Title of publication: Experimental and theoretical insights for designing Zn²⁺ complexes to trigger chemo-selective hetero-coupling of alcohols.
• Authors of publication: Samanta, Arup; Behera, Prativa; Chaubey, Amit; Mondal, Avijit; Pal, Debjyoti; Mohar, Kailash; Roy, Lisa; Srimani, Dipankar
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 30
• Pages of publication: 4056 - 4059
• a: 7.8069 ± 0.0014 Å
• b: 7.8757 ± 0.0008 Å
• c: 11.9902 ± 0.0016 Å
• α: 77.783 ± 0.01°
• β: 85.879 ± 0.013°
• γ: 77.735 ± 0.011°
• Cell volume: 703.79 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1565
• Residual factor for significantly intense reflections: 0.0817
• Weighted residual factors for significantly intense reflections: 0.1732
• Weighted residual factors for all reflections included in the refinement: 0.2279
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No