Information card for entry 7713751

Structure parameters

• Formula: C26 H30 Br4 Mn N2 O5 S3
• Calculated formula: C26 H30 Br4 Mn N2 O5 S3
• SMILES: [Mn]12(Oc3c(Br)cc(Br)c4c3[n]1c(cc4)C)(Oc1c(Br)cc(Br)c3c1[n]2c(cc3)C)([O]=S(C)C)[O]=S(C)C.S(=O)(C)C
• Title of publication: Harnessing the Dual Antimicrobial Mode of Action with a Lipophilic Mn(II) Complex Using the Principle of the Irving-Williams Series to Completely Eradicate Staphylococcus aureus
• Authors of publication: Mudarmah, Khalil; Bagale, Bijaya; Chen, Guanyu; Krause, Jeanette; Mighion, Jeffrey D.; Huang, Songping D.
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 21.7849 ± 0.0004 Å
• b: 15.7021 ± 0.0004 Å
• c: 10.5287 ± 0.0003 Å
• α: 90°
• β: 112.132 ± 0.0011°
• γ: 90°
• Cell volume: 3336.18 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0294
• Residual factor for significantly intense reflections: 0.0237
• Weighted residual factors for significantly intense reflections: 0.0488
• Weighted residual factors for all reflections included in the refinement: 0.05
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No