Information card for entry 7110170

Structure parameters

• Common name: 6-DAC=PPh
• Formula: C30 H33 N2 O2 P
• Calculated formula: C30 H33 N2 O2 P
• SMILES: P(=C1N(C(=O)C(C(=O)N1c1c(cc(cc1C)C)C)(C)C)c1c(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: 14.4029 ± 0.0008 Å
• b: 14.4398 ± 0.0008 Å
• c: 25.9117 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5389 ± 0.6 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0745
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1381
• Weighted residual factors for all reflections included in the refinement: 0.1583
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No