Information card for entry 4313854

Structure parameters

• Formula: C34 H32 Mn2 O6 P4
• Calculated formula: C34 H32 Mn2 O6 P4
• SMILES: [Mn]1([p]2cc(c(cc2c2cc(c(c[p]12)C)C)C)C)(C#[O])(C#[O])(C#[O])[Mn]1([p]2cc(c(cc2c2cc(c(c[p]12)C)C)C)C)(C#[O])(C#[O])C#[O]
• 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: 22.3415 ± 0.0009 Å
• b: 10.6463 ± 0.0003 Å
• c: 16.0877 ± 0.0007 Å
• α: 90 ± 0.001°
• β: 118.733 ± 0.001°
• γ: 90 ± 0.001°
• Cell volume: 3355.4 ± 0.2 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 1500 ± 1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0343
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0779
• Weighted residual factors for all reflections included in the refinement: 0.0924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No