Information card for entry 7018918

Structure parameters

• Formula: C27 H21 N2 O P S
• Calculated formula: C27 H21 N2 O P S
• SMILES: C1(=S)N(C(=CN1c1ccccc1)P(=O)(c1ccccc1)c1ccccc1)c1ccccc1
• 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: 6.1718 ± 0.0005 Å
• b: 11.5856 ± 0.001 Å
• c: 17.6005 ± 0.0016 Å
• α: 90.656 ± 0.004°
• β: 91.442 ± 0.005°
• γ: 100.489 ± 0.006°
• Cell volume: 1236.92 ± 0.19 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1082
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.0892
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 0.825
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No