Information card for entry 4107467

Structure parameters

• Formula: C48 H79 N12 O26 P3
• Calculated formula: C48 H55 N12 O26 P3
• SMILES: [P@@](=O)(OC[C@H]1O[C@@H](N2C=C(C(=O)NC2=O)C)C[C@@H]1O)(O[P@@](=O)(OP(=O)([O-])[O-])[O-])[O-].n1c2c3nc(ccc3)c3cccc(n3)C[NH2+]CC[NH2+]Cc3nc(c4nc(c5cccc(C[NH2+]CC[NH2+]Cc1ccc2)n5)ccc4)ccc3.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Polyfunctional Binding of Thymidine 5'-Triphosphate with a Synthetic Polyammonium Receptor Containing Aromatic Groups. Crystal Structure of the Nucleotide-Receptor Adduct
• Authors of publication: Carla Bazzicalupi; Andrea Bencini; Antonio Bianchi; Enrico Faggi; Claudia Giorgi; Samuele Santarelli; Barbara Valtancoli
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 2440 - 2441
• a: 9.1882 ± 0.0005 Å
• b: 33.022 ± 0.002 Å
• c: 10.3371 ± 0.0005 Å
• α: 90°
• β: 100.31 ± 0.005°
• γ: 90°
• Cell volume: 3085.8 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1202
• Residual factor for significantly intense reflections: 0.07
• Weighted residual factors for significantly intense reflections: 0.1639
• Weighted residual factors for all reflections included in the refinement: 0.1756
• Goodness-of-fit parameter for all reflections included in the refinement: 0.922
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No