Information card for entry 4025047

Structure parameters

• Formula: C51 H95 N9 O26 S4
• Calculated formula: C51 H95 N9 O26 S4
• 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.S(=O)(=O)(O)[O-].S(=O)(=O)(O)[O-].S(=O)(=O)([O-])[O-].S(=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: 12.8516 ± 0.0017 Å
• b: 15.2203 ± 0.0019 Å
• c: 33.144 ± 0.004 Å
• α: 90°
• β: 91.517 ± 0.006°
• γ: 90°
• Cell volume: 6480.9 ± 1.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0741
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.136
• Weighted residual factors for all reflections included in the refinement: 0.1553
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No