Information card for entry 7037932

Structure parameters

• Formula: C16 H14 N O P S2
• Calculated formula: C16 H14 N O P S2
• SMILES: S1C(P(=O)(c2ccccc2)c2ccccc2)=CN(C1=S)C
• 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: 8.9328 ± 0.0004 Å
• b: 16.3881 ± 0.001 Å
• c: 12.0195 ± 0.0006 Å
• α: 90°
• β: 119.457 ± 0.003°
• γ: 90°
• Cell volume: 1532.09 ± 0.15 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0418
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0747
• Weighted residual factors for all reflections included in the refinement: 0.0781
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No