Information card for entry 4072895

Structure parameters

• Formula: C42 H36 Cl4 Mn N5 O5 P2 S3
• Calculated formula: C42 H36 Cl4 Mn N5 O5 P2 S3
• SMILES: [Mn]1(P(=NC(SSc2ncc(N(=O)=O)cc2)=C([P]1(c1ccccc1)c1ccccc1)SC#N)(c1ccccc1)c1ccccc1)(C#[O])(C#[O])(C#[O])C#[N]C(C)(C)C.ClCCl.ClCCl
• 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: 11.1806 ± 0.0004 Å
• b: 12.5221 ± 0.0006 Å
• c: 17.1308 ± 0.0007 Å
• α: 102.117 ± 0.003°
• β: 94.625 ± 0.003°
• γ: 102.178 ± 0.002°
• Cell volume: 2272.53 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0557
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1291
• Weighted residual factors for all reflections included in the refinement: 0.1394
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No