Information card for entry 1563967

Structure parameters

• Common name: bis(5-methyl-1,3,5-dithiazinan-2-yl)(phenyl)phosphine selenide
• Formula: C14 H21 N2 P S4 Se
• Calculated formula: C14 H21 N2 P S4 Se
• SMILES: C1(P(C2SCN(CS2)C)(c2ccccc2)=[Se])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: 9.0886 ± 0.0004 Å
• b: 9.7044 ± 0.0005 Å
• c: 22.1986 ± 0.0012 Å
• α: 90°
• β: 99.401 ± 0.003°
• γ: 90°
• Cell volume: 1931.61 ± 0.17 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1324
• Residual factor for significantly intense reflections: 0.0809
• Weighted residual factors for significantly intense reflections: 0.1891
• Weighted residual factors for all reflections included in the refinement: 0.2089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No