Information card for entry 7018919

Structure parameters

• Formula: C19 H21 N2 O P S
• Calculated formula: C19 H21 N2 O P S
• SMILES: C1(=S)N(C=C(N1C)P(=O)(c1ccccc1)c1ccccc1)C(C)C
• Title of publication: Synthesis, structure and reactivity of 4-phosphanylated 1,3-dialkyl-imidazole-2-thiones.
• Authors of publication: Sauerbrey, Susanne; Majhi, Paresh Kumar; Schnakenburg, Gregor; Arduengo Iii, Anthony J.; Streubel, Rainer
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 17
• Pages of publication: 5368 - 5376
• a: 10.9872 ± 0.0005 Å
• b: 17.9986 ± 0.0008 Å
• c: 9.5368 ± 0.0004 Å
• α: 90°
• β: 96.234 ± 0.003°
• γ: 90°
• Cell volume: 1874.79 ± 0.14 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: 0.0791
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.1013
• Goodness-of-fit parameter for all reflections included in the refinement: 0.936
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No