Information card for entry 4105667

Structure parameters

• Formula: C61.5 H78 Cl10 N4 O11.5 P
• Calculated formula: C61.5 H78 Cl10 N4 O11.5 P
• SMILES: [PH]123[N+]45CCN1Cc1ccc(OCCOc6c(OC)cc7c(c6)Cc6cc(OC)c(OCCOc8ccc(CN2CC4)cc8)cc6Cc2cc(OC)c(OCCOc4ccc(CN3CC5)cc4)cc2C7)cc1.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.[Cl-].O.O.O
• Title of publication: Encaging the Verkade's Superbases: Thermodynamic and Kinetic Consequences
• Authors of publication: Pascal Dimitrov Raytchev; Alexandre Martinez; Heinz Gornitzka; Jean-Pierre Dutasta
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 2157 - 2159
• a: 27.8 ± 0.3 Å
• b: 26.2 ± 0.3 Å
• c: 21.3 ± 0.2 Å
• α: 90°
• β: 123.69 ± 0.17°
• γ: 90°
• Cell volume: 12908 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.315
• Residual factor for significantly intense reflections: 0.1305
• Weighted residual factors for significantly intense reflections: 0.3094
• Weighted residual factors for all reflections included in the refinement: 0.4145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No