Information card for entry 4305992

Structure parameters

• Common name: margraf_mono
• Formula: C16 H16 N P S
• Calculated formula: C16 H16 N P S
• SMILES: C1CSC(=N1)CP(c1ccccc1)c1ccccc1
• Title of publication: Formation of P-C Bonds under Unexpectedly Mild Conditions. Phosphoryl Migration and Metal Coordination of Diphenylphosphinomethyl-oxazolines and -thiazolines
• Authors of publication: Roberto Pattacini; Günter Margraf; Abdelatif Messaoudi; Nicola Oberbeckmann-Winter; Pierre Braunstein
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 9886 - 9897
• a: 11.651 ± 0.0004 Å
• b: 8.067 ± 0.0003 Å
• c: 16.308 ± 0.0007 Å
• α: 90°
• β: 109.814 ± 0.002°
• γ: 90°
• Cell volume: 1442.02 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.102
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.1061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No