Information card for entry 4060228

Structure parameters

• Chemical name: fac-[2-methoxycarbonylvinylbis(diphenylphosphanyl)methanide tricarbonyl tertbutylisocyanide manganese(I)]
• Formula: C37 H34 Mn N O5 P2
• Calculated formula: C37 H34 Mn N O5 P2
• SMILES: [Mn]1(C#[O])(C#[O])(C#[O])(C#[N]C(C)(C)C)P(=C(/C=C/C(=O)OC)[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Metal-Assisted Regio- and Stereospecific Insertion of Alkynes into a C-H Bond, Leading to Functionalized Diphosphane Ligands
• Authors of publication: Javier Ruiz; Roberto Quesada; Víctor Riera; Eduardo Castellano; Oscar Piro
• Journal of publication: Organometallics
• Year of publication: 2004
• Journal volume: 23
• Pages of publication: 175 - 177
• a: 18.821 ± 0.001 Å
• b: 18.95 ± 0.001 Å
• c: 19.487 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6950.2 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0586
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.1224
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No