Information card for entry 1563968

Structure parameters

• Common name: tris(5-methyl-1,3,5-dithiazinan-2-yl)phosphine selenide
• Formula: C12 H24 N3 P S6 Se
• Calculated formula: C12 H24 N3 P S6 Se
• SMILES: C1(P(C2SCN(CS2)C)(C2SCN(CS2)C)=[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: 25.758 ± 0.002 Å
• b: 9.7476 ± 0.0007 Å
• c: 17.5384 ± 0.0013 Å
• α: 90°
• β: 100.46 ± 0.004°
• γ: 90°
• Cell volume: 4330.3 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1506
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1333
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No