Information card for entry 7039263

Structure parameters

• Formula: C21 H23 N2 O2 P S
• Calculated formula: C21 H23 N2 O2 P S
• SMILES: s1c(nc(CC(=O)OCC)c1P(c1ccccc1)c1ccccc1)N(C)C
• 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: 8.7642 ± 0.0009 Å
• b: 10.8437 ± 0.0011 Å
• c: 12.1558 ± 0.0012 Å
• α: 94.396 ± 0.005°
• β: 106.808 ± 0.005°
• γ: 109.396 ± 0.005°
• Cell volume: 1023.87 ± 0.19 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0346
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No