Information card for entry 7018920

Structure parameters

• Formula: C61 H50 N4 P2 S4
• Calculated formula: C61 H50 N4 P2 S4
• SMILES: C1(=S)N(C(=CN1c1ccccc1)P(c1ccccc1)(c1ccccc1)=S)c1ccccc1.C1(=S)N(C(=CN1c1ccccc1)P(c1ccccc1)(c1ccccc1)=S)c1ccccc1.c1(ccccc1)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: 11.4324 ± 0.0004 Å
• b: 13.1652 ± 0.0005 Å
• c: 17.5344 ± 0.0006 Å
• α: 92.807 ± 0.003°
• β: 90.312 ± 0.002°
• γ: 99.283 ± 0.002°
• Cell volume: 2601.17 ± 0.16 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0715
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1234
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No