Information card for entry 7132827

Structure parameters

• Formula: C15 H19 Br2 N3 O S Zn
• Calculated formula: C15 H18 Br2 N3 O S Zn
• SMILES: [Zn]1(Br)(Br)[N](Nc2[n]1cccc2)=Cc1c(SCC)cccc1.OC
• 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: 7.5172 ± 0.0017 Å
• b: 10.647 ± 0.002 Å
• c: 13.487 ± 0.003 Å
• α: 105.076 ± 0.007°
• β: 92.008 ± 0.007°
• γ: 109.849 ± 0.007°
• Cell volume: 971.3 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0529
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1247
• Weighted residual factors for all reflections included in the refinement: 0.1376
• Goodness-of-fit parameter for all reflections included in the refinement: 0.931
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No