Information card for entry 1563966

Structure parameters

• Formula: C16 H18 N P S2 Se
• Calculated formula: C16 H18 N P S2 Se
• SMILES: [Se]=P(C1SCN(CS1)C)(c1ccccc1)c1ccccc1
• 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: 15.455 ± 0.003 Å
• b: 10.312 ± 0.002 Å
• c: 11.323 ± 0.002 Å
• α: 90°
• β: 93.52 ± 0.03°
• γ: 90°
• Cell volume: 1801.2 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0843
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.1098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No