Information card for entry 4084344

Structure parameters

• Formula: C23 H35 N2 O2 P
• Calculated formula: C23 H35 N2 O2 P
• SMILES: C1(c2c(cccc2)P(C(C)C)C(C)C)=[N+](C(=O)C(=C([O-])N1C(C)C)C)C(C)C
• Title of publication: Tailoring Buchwald-Type Phosphines with Pyrimidinium Betaines as Versatile Aryl Group Surrogates
• Authors of publication: Noël-Duchesneau, Ludovik; Lugan, Noël; Lavigne, Guy; Labande, Agnès; César, Vincent
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 19
• Pages of publication: 5085
• a: 8.814 ± 0.005 Å
• b: 13.644 ± 0.005 Å
• c: 19.463 ± 0.005 Å
• α: 99.035 ± 0.005°
• β: 90.123 ± 0.005°
• γ: 98.344 ± 0.005°
• Cell volume: 2286.3 ± 1.7 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: 0.0388
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0847
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No