Information card for entry 7039261

Structure parameters

• Formula: C14 H19 N4 O2 P S2
• Calculated formula: C14 H19 N4 O2 P S2
• SMILES: P(c1sc(nc1)N)(c1sc(nc1)N)c1ccccc1.CO.CO
• Title of publication: Thiazoyl phosphines. Design, reactivity, and complexation.
• Authors of publication: Zablocka, Maria; Oshovsky, Gennady; Duhayon, Carine; Ladeira, Sonia; Caminade, Anne-Marie; Mignani, Serge; Majoral, Jean-Pierre
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 23
• Pages of publication: 9695 - 9703
• a: 5.8693 ± 0.0004 Å
• b: 8.7664 ± 0.0008 Å
• c: 18.5843 ± 0.0013 Å
• α: 95.209 ± 0.007°
• β: 89.257 ± 0.006°
• γ: 109.426 ± 0.007°
• Cell volume: 897.9 ± 0.13 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 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: 0.0473
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for all reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.0452
• Weighted residual factors for all reflections included in the refinement: 0.0437
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0954
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No