Information card for entry 7033707

Structure parameters

• Formula: C16 H10 F3 Mn N2 O7 S
• Calculated formula: C16 H10 F3 Mn N2 O7 S
• SMILES: [Mn]1([n]2c3c4[n]1cccc4ccc3ccc2)(C#[O])([OH2])(C#[O])C#[O].S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Activation of the manganese(i) tricarbonyl core by selective variation of bidentate ligands (L,L'-Bid = N,N' and N,O donor atom sets) in fac-[Mn(CO)3(L,L'-Bid)(CH3OH)](n) complexes.
• Authors of publication: Twala, T. N.; Schutte-Smith, M; Roodt, A.; Visser, H. G.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 7
• Pages of publication: 3278 - 3288
• a: 10.22 ± 0.001 Å
• b: 10.514 ± 0.001 Å
• c: 17.379 ± 0.002 Å
• α: 90°
• β: 90.604 ± 0.005°
• γ: 90°
• Cell volume: 1867.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0599
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No