Information card for entry 1563964

Structure parameters

• Common name: (5-methyl-1,3,5-dithiazinan-2-yl)diphenylphosphine oxide
• Formula: C16 H18 N O P S2
• Calculated formula: C16 H18 N O P S2
• SMILES: C1(P(=O)(c2ccccc2)c2ccccc2)SCN(CS1)C
• Title of publication: Structural analysis of (5-methyl-[1,3,5]-dithiazinan-2-yl)phosphines and their oxides. N-Borane adducts as conformational probes
• Authors of publication: Montes-Tolentino, Pedro; Rodríguez-López, Germán; Sánchez-Ruiz, Sonia A.; Villaseñor-Granados, Tayde Osvaldo; Flores-Parra, Angelina
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2018
• Journal volume: 482
• Pages of publication: 420 - 430
• a: 8.8705 ± 0.0004 Å
• b: 16.2067 ± 0.0008 Å
• c: 11.2474 ± 0.0006 Å
• α: 90°
• β: 98.584 ± 0.002°
• γ: 90°
• Cell volume: 1598.83 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.039
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0658
• Weighted residual factors for all reflections included in the refinement: 0.0681
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No