Information card for entry 2009179

Structure parameters

• Chemical name: fac-[aqua-tricarbonyl-(1,2-bis(diphenylphosphino)ethane-P,P')manganese] tetrafluoroborate
• Formula: C29 H26 B F4 Mn O4 P2
• Calculated formula: C29 H26 B F4 Mn O4 P2
• SMILES: [Mn]1([OH2])([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])(C#[O])C#[O].[B](F)(F)(F)[F-]
• Title of publication: <i>fac</i>-Aqua[1,2-bis(diphenylphosphino)ethane-<i>P</i>,<i>P</i>']tricarbonylmanganese tetrafluoroborate (monoclinic form)
• Authors of publication: Becker, Thomas M.; Krause Bauer, Jeanette A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 11
• Pages of publication: IUC9900141
• a: 11.964 ± 0.003 Å
• b: 10.021 ± 0.003 Å
• c: 25.021 ± 0.006 Å
• α: 90°
• β: 94.69 ± 0.02°
• γ: 90°
• Cell volume: 2989.8 ± 1.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.097
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for all reflections: 0.279
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes