Information card for entry 4087650

Structure parameters

• Formula: C37 H28 Cl F6 Mn N5 O3 P
• Calculated formula: C37 H28 Cl F6 Mn N5 O3 P
• SMILES: C(#[O])[Mn]1(C#[O])(C#[O])([n]2cn(cc2)C(c2c(cccc2)Cl)(c2ccccc2)c2ccccc2)[n]2c(cccc2)c2cccc[n]12.C(#N)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Antibacterial and Antiparasitic Activity of Manganese(I) Tricarbonyl Complexes with Ketoconazole, Miconazole, and Clotrimazole Ligands
• Authors of publication: Simpson, Peter V.; Nagel, Christoph; Bruhn, Heike; Schatzschneider, Ulrich
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 15
• Pages of publication: 3809
• a: 17.625 ± 0.005 Å
• b: 11.958 ± 0.003 Å
• c: 17.929 ± 0.005 Å
• α: 90°
• β: 105.541 ± 0.007°
• γ: 90°
• Cell volume: 3640.6 ± 1.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 8
• 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: 0.1146
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1392
• Weighted residual factors for all reflections included in the refinement: 0.1751
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0205
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No