Information card for entry 7037933

Structure parameters

• Chemical name: IB-26
• Formula: C16 H16 N O5 P S2
• Calculated formula: C16 H16 N O5 P S2
• SMILES: s1c(P(=O)(c2ccccc2)c2ccccc2)c[n+](c1)C.S(=O)(=O)(O)[O-]
• 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: 8.3334 ± 0.0007 Å
• b: 13.5214 ± 0.001 Å
• c: 30.503 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3437.1 ± 0.5 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123.15 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0583
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.1047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No