Information card for entry 7037931

Structure parameters

• Formula: C16 H14 N P S3
• Calculated formula: C16 H14 N P S3
• SMILES: C1(=CN(C(=S)S1)C)P(c1ccccc1)(c1ccccc1)=S
• Title of publication: Synthesis and reactions of C-phosphanylated thiazol-2-thiones.
• Authors of publication: Begum, I.; Schnakenburg, G.; Streubel, R.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 7
• Pages of publication: 2955 - 2962
• a: 14.358 ± 0.003 Å
• b: 8.8787 ± 0.0015 Å
• c: 12.973 ± 0.002 Å
• α: 90°
• β: 101.891 ± 0.007°
• γ: 90°
• Cell volume: 1618.3 ± 0.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• 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: 0.0548
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.165
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No