Information card for entry 4305993

Structure parameters

• Formula: C28 H25 N P2 S
• Calculated formula: C28 H25 N P2 S
• SMILES: C1CSC(=CP(c2ccccc2)c2ccccc2)N1P(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: 10.075 ± 0.0005 Å
• b: 10.298 ± 0.0005 Å
• c: 12.597 ± 0.0009 Å
• α: 72.097 ± 0.002°
• β: 77.206 ± 0.002°
• γ: 79.831 ± 0.004°
• Cell volume: 1204.49 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1464
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1154
• Weighted residual factors for all reflections included in the refinement: 0.1331
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No