Information card for entry 7133609

Structure parameters

• Formula: C15 H17 Br2 N3 S Zn
• Calculated formula: C15 H17 Br2 N3 S Zn
• SMILES: Br[Zn]1(Br)[n]2c(N[N]1=C(c1ccccc1SCC)C)cccc2
• Title of publication: Redox-enabled cooperative catalysis by activating secondary alcohols using low-valent Zn complexes.
• Authors of publication: Samanta, Arup; Chaubey, Amit; Pal, Debjyoti; Majhi, Krishna; Srimani, Dipankar
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 75
• Pages of publication: 10398 - 10401
• a: 7.58 ± 0.0018 Å
• b: 12.603 ± 0.003 Å
• c: 19.172 ± 0.005 Å
• α: 90°
• β: 92.335 ± 0.007°
• γ: 90°
• Cell volume: 1830 ± 0.8 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0792
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.1539
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No