Information card for entry 4121284

Structure parameters

• Formula: C30 H42 Cl N4 O4 P
• Calculated formula: C30 H42 Cl N4 O4 P
• SMILES: [Cl-].P123N(Cc4ccc(OC)cc4)CC[N+]1(CCN2Cc1ccc(OC)cc1)CCN3Cc1ccc(OC)cc1.O
• Title of publication: Superbases in Confined Space: Control of the Basicity and Reactivity of the Proton Transfer
• Authors of publication: Bastien Chatelet; Heinz Gornitzka; Véronique Dufaud; Erwann Jeanneau; Jean-Pierre Dutasta; Alexandre Martinez
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 18659 - 18664
• a: 9.7981 ± 0.0007 Å
• b: 10.3144 ± 0.0007 Å
• c: 15.3068 ± 0.0008 Å
• α: 83.5 ± 0.005°
• β: 78.831 ± 0.005°
• γ: 83.766 ± 0.005°
• Cell volume: 1501.9 ± 0.17 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for all reflections: 0.0767
• Weighted residual factors for significantly intense reflections: 0.0723
• Weighted residual factors for all reflections included in the refinement: 0.0767
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9512
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No