Information card for entry 4313855

Structure parameters

• Formula: C25 H36 Mn Na O5 P2
• Calculated formula: C25 H36 Mn Na O5 P2
• SMILES: c1c(c(cc2[p]1[Mn](C#[O])(C#[O])(C#[O])[p]1cc(c(C)cc21)C)C)C.[Na]([O](CC)CC)[O](CC)CC
• Title of publication: Electronic Properties of 4,4',5,5'-Tetramethyl-2,2'-biphosphinine (tmbp) in the Redox Series fac-[Mn(Br)(CO)3(tmbp)], [Mn(CO)3(tmbp)]2, and [Mn(CO)3(tmbp)]-: Crystallographic, Spectroelectrochemical, and DFT Computational Study
• Authors of publication: František Hartl; Taasje Mahabiersing; Pascal Le Floch; Francois Mathey; Louis Ricard; Patrick Rosa; Stanislav Záliš
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 4442 - 4455
• a: 9.024 ± 0.005 Å
• b: 10.13 ± 0.005 Å
• c: 15.833 ± 0.005 Å
• α: 96.83 ± 0.005°
• β: 90.14 ± 0.005°
• γ: 103.77 ± 0.005°
• Cell volume: 1395.1 ± 1.1 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0749
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1293
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No