Information card for entry 4027375

Structure parameters

• Formula: C36 H70 Cl3 N5 O11
• Calculated formula: C36 H68 Cl3 N5 O11
• SMILES: [Cl-].[Cl-].[Cl-].O1Cc2ccc(cc2)C[NH2+]CCN2CC[NH2+]Cc3ccc(cc3)COCC[NH+](CC1)CCOCc1ccc(cc1)CNCC2.O.O.O.O.O.O.O.O
• Title of publication: Water Encapsulation in a Polyoxapolyaza Macrobicyclic Compound
• Authors of publication: Pedro Mateus; Rita Delgado; Patrick Groves; Sara R. R. Campos; António M. Baptista; Paula Brandão; Vítor Félix
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 6816 - 6824
• a: 9.2838 ± 0.0004 Å
• b: 15.2658 ± 0.0007 Å
• c: 15.8794 ± 0.0007 Å
• α: 89.642 ± 0.002°
• β: 84.485 ± 0.002°
• γ: 87.787 ± 0.002°
• Cell volume: 2238.41 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.067
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1407
• Weighted residual factors for all reflections included in the refinement: 0.172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No