Information card for entry 4025046

Structure parameters

• Formula: C51 H93 N9 O34 P4
• Calculated formula: C51 H75 N9 O34 P4
• SMILES: [NH2+]1Cc2nc(ccc2)C[NH2+]Cc2c(c3C[NH2+]Cc4nc(ccc4)C[NH2+]Cc4c(c(C1)c(c(c4CC)C[NH2+]Cc1nc(ccc1)C[NH2+]Cc(c3CC)c2CC)CC)CC)CC.P(=O)(O)(O)[O-].P(=O)(O)(O)[O-].P(=O)(O)([O-])[O-].P(=O)(O)([O-])[O-].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Polyaza Cryptand Receptor Selective for Dihydrogen Phosphate
• Authors of publication: Pedro Mateus; Rita Delgado; Paula Brandão; Vítor Félix
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 8638 - 8646
• a: 13.1972 ± 0.0004 Å
• b: 15.0825 ± 0.0005 Å
• c: 19.0406 ± 0.0005 Å
• α: 84.423 ± 0.002°
• β: 79.896 ± 0.002°
• γ: 79.271 ± 0.002°
• Cell volume: 3657.8 ± 0.19 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: 0.1185
• Residual factor for significantly intense reflections: 0.0745
• Weighted residual factors for significantly intense reflections: 0.1895
• Weighted residual factors for all reflections included in the refinement: 0.2211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No