Information card for entry 7110171

Structure parameters

• Common name: 5-DAC=PPh
• Formula: C27 H27 N2 O2 P
• Calculated formula: C27 H27 N2 O2 P
• SMILES: P(=C1N(c2c(C)cc(cc2C)C)C(=O)C(=O)N1c1c(cc(cc1C)C)C)c1ccccc1
• 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: 8.1331 ± 0.001 Å
• b: 12.6193 ± 0.0016 Å
• c: 23.637 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2426 ± 0.5 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1125
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.1367
• Weighted residual factors for all reflections included in the refinement: 0.1603
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No