Information card for entry 7031812

Structure parameters

• Formula: C32 H36 N2 O P2 S
• Calculated formula: C32 H36 N2 O P2 S
• SMILES: P(=S)(c1c(P(=O)(N(C(C)C)C(C)C)c2ccccc2)cccc1)(c1ccccc1)c1ccccc1.CC#N
• Title of publication: Synthetic, structural, NMR and catalytic studies of phosphinic amide-phosphoryl chalcogenides (chalcogen = O, S, Se) as mixed-donor bidentate ligands in zinc chemistry.
• Authors of publication: Del Águila-Sánchez, Miguel A; Santos-Bastos, Neidemar M; Ramalho-Freitas, Maria C; García López, Jesús; Costa de Souza, Marcos; Camargos-Resende, Jackson A L; Casimiro, María; Alves-Romeiro, Gilberto; Iglesias, María José; López Ortiz, Fernando
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 37
• Pages of publication: 14079 - 14091
• a: 9.1412 ± 0.0013 Å
• b: 9.8502 ± 0.0017 Å
• c: 17.91 ± 0.004 Å
• α: 93.263 ± 0.018°
• β: 94.429 ± 0.017°
• γ: 109.92 ± 0.02°
• Cell volume: 1505.7 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1062
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 0.927
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No