Information card for entry 7110172

Structure parameters

• Common name: DAC-Cl Triflate
• Formula: C25 H28 Cl F3 N2 O5 S
• Calculated formula: C25 H28 Cl F3 N2 O5 S
• Title of publication: Phosphaalkene vs. phosphinidene: the nature of the P-C bond in carbonyl-decorated carbene > PPh adducts
• Authors of publication: Roberta R. Rodrigues; Christopher L. Dorsey; Chelsee A. Arceneaux; Todd W. Hudnall
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 162
• a: 8.7462 ± 0.0008 Å
• b: 16.7795 ± 0.0016 Å
• c: 18.8733 ± 0.0018 Å
• α: 90°
• β: 96.361 ± 0.007°
• γ: 90°
• Cell volume: 2752.7 ± 0.5 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 7
• 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: 0.0957
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1476
• Weighted residual factors for all reflections included in the refinement: 0.1707
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No