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Information card for entry 4107467
Preview
Coordinates | 4107467.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C48 H79 N12 O26 P3 |
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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 Å3 |
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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4107467.html
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Users of the data should acknowledge the original authors of the
structural data.