Information card for entry 7132826

Structure parameters

• Formula: C14 H17 Br2 N3 S Zn
• Calculated formula: C14 H17 Br2 N3 S Zn
• SMILES: Br[Zn]1(Br)[NH](Nc2[n]1cccc2)Cc1c(SCC)cccc1
• 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: 7.852 ± 0.0004 Å
• b: 10.8828 ± 0.0006 Å
• c: 11.3769 ± 0.0006 Å
• α: 75.796 ± 0.002°
• β: 74.568 ± 0.002°
• γ: 76.283 ± 0.002°
• Cell volume: 892.99 ± 0.08 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 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: 0.0377
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.0877
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No