Information card for entry 4517622

Structure parameters

• Formula: C42 H76 Cl4 N2 Zn
• Calculated formula: C42 H76 Cl4 N2 Zn
• SMILES: [Zn](Cl)(Cl)([Cl-])[Cl-].[n+]1(CCCCCCCCCCCCCCCC)ccccc1.[n+]1(ccccc1)CCCCCCCCCCCCCCCC
• Title of publication: Synthesis, Characterization, and Investigation of the Antimicrobial Activity of Cetylpyridinium Tetrachlorozincate
• Authors of publication: Dubovoy, Viktor; Nawrocki, Shiri; Verma, Gaurav; Wojtas, Lukasz; Desai, Primit; Al-Tameemi, Hassan; Brinzari, Tatiana V.; Stranick, Michael; Chen, Dailin; Xu, Shaopeng; Ma, Shengqian; Boyd, Jeffrey M.; Asefa, Tewodros; Pan, Long
• Journal of publication: ACS Omega
• Year of publication: 2020
• a: 14.6776 ± 0.0005 Å
• b: 20.6265 ± 0.0007 Å
• c: 62.33 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 18870.3 ± 1.1 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297.58 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.114
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No