Information card for entry 1552341

Structure parameters

• Chemical name: [Mn(CO)3(k3N-tqa]Br*(H2O)3
• Formula: C33 H30 Br Mn N4 O6
• Calculated formula: C33 H30 Br Mn N4 O6
• SMILES: C(#[O])[Mn]12(C#[O])(C#[O])[N](Cc3ccc4c(cccc4)[n]13)(Cc1ccc3c(cccc3)[n]21)Cc1ccc2c(cccc2)n1.O.[Br-].O.O
• Title of publication: Biological activity of manganese(I) tricarbonyl complexes on multidrug-resistant Gram-negative bacteria: From functional studies to in vivo activity in Galleria mellonella
• Authors of publication: Güntzel, Paul; Nagel, Christoph; Weigelt, Jeanette; Betts, Jonathan; Pattrick, Calum A.; Southam, Hannah M.; LaRagione, Roberto; Poole, Robert; Schatzschneider, Ulrich
• Journal of publication: Metallomics
• Year of publication: 2019
• a: 16.4923 ± 0.0009 Å
• b: 13.8229 ± 0.0007 Å
• c: 14.3262 ± 0.0008 Å
• α: 90°
• β: 110.227 ± 0.002°
• γ: 90°
• Cell volume: 3064.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.0414
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0633
• Weighted residual factors for all reflections included in the refinement: 0.0685
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0451
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No