Information card for entry 4067027

Structure parameters

• Formula: C22 H23 Cl2 O P S
• Calculated formula: C22 H23 Cl2 O P S
• SMILES: C1(=CC2(CC(=C(CP2(O1)=S)C)C)c1ccccc1)c1ccccc1.C(Cl)Cl
• Title of publication: Synthesis and Chemistry of 2-Phosphafurans
• Authors of publication: Duffy, Matthew P.; Lin, Yuhan; Ho, Feny; Mathey, Francois
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 22
• Pages of publication: 5757
• a: 8.3935 ± 0.0004 Å
• b: 10.3039 ± 0.0004 Å
• c: 12.5565 ± 0.0005 Å
• α: 91.016 ± 0.002°
• β: 92.609 ± 0.002°
• γ: 103.638 ± 0.002°
• Cell volume: 1053.79 ± 0.08 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.0464
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No