Information card for entry 4072893

Structure parameters

• Formula: C70 H58 Mn2 N6 O6 P4 S5
• Calculated formula: C70 H58 Mn2 N6 O6 P4 S5
• SMILES: [Mn]1(P(=NC(SSSC2=C([P]([Mn](P(=N2)(c2ccccc2)c2ccccc2)(C#[O])(C#[O])(C#[O])C#[N]C(C)(C)C)(c2ccccc2)c2ccccc2)SC#N)=C([P]1(c1ccccc1)c1ccccc1)SC#N)(c1ccccc1)c1ccccc1)(C#[N]C(C)(C)C)(C#[O])(C#[O])C#[O]
• Title of publication: Thiocyanogen Insertion into P−C Bonds of Diphosphinomethanide Complexes, Leading to Rare Functionalized Diphosphine and Tetraphosphine Ligands
• Authors of publication: Ruiz, Javier; Quesada, Roberto; Vivanco, Marilín; García-Granda, Santiago; Díaz, M. Rosario
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 7
• Pages of publication: 1703
• a: 11.2755 ± 0.0004 Å
• b: 16.4423 ± 0.0006 Å
• c: 21.9661 ± 0.0011 Å
• α: 72.807 ± 0.002°
• β: 77.227 ± 0.002°
• γ: 72.19 ± 0.003°
• Cell volume: 3665.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1729
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.1609
• Weighted residual factors for all reflections included in the refinement: 0.2162
• Goodness-of-fit parameter for all reflections included in the refinement: 0.844
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No