Information card for entry 7023599

Structure parameters

• Formula: C39 H30 N2 O P2 S2
• Calculated formula: C39 H30 N2 O P2 S2
• SMILES: C1(=S)N(C(=C(N1c1ccccc1)P(c1ccccc1)(c1ccccc1)=S)P(=O)(c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Synthesis and first complexes of C(4/5) P-bifunctional imidazole-2-thiones.
• Authors of publication: Majhi, Paresh Kumar; Sauerbrey, Susanne; Leiendecker, Alexander; Schnakenburg, Gregor; Arduengo, 3rd, Anthony J; Streubel, Rainer
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 36
• Pages of publication: 13126 - 13136
• a: 12.4616 ± 0.0003 Å
• b: 20.6622 ± 0.0006 Å
• c: 12.8212 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3301.25 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0459
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No