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Information card for entry 2020257
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Coordinates | 2020257.cif |
---|---|
Structure factors | 2020257.hkl |
Original IUCr paper | HTML |
Common name | N6-benzoyladenine 3-hydroxypyridin-1-ium-2-carboxylate (1/1) |
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Chemical name | <i>N</i>^6^-Benzoyladenine‒3-hydroxypyridinium-2-carboxylate (1/1) |
Formula | C18 H14 N6 O4 |
Calculated formula | C18 H14 N6 O4 |
SMILES | n1cnc2nc[nH]c2c1NC(=O)c1ccccc1.[O-]C(=O)c1[nH+]cccc1O |
Title of publication | Supramolecular hydrogen-bonding patterns in two cocrystals of the N(7)‒H tautomeric form of <i>N</i>^6^-benzoyladenine: <i>N</i>^6^-benzoyladenine‒3-hydroxypyridinium-2-carboxylate (1/1) and <i>N</i>^6^-benzoyladenine‒<small>DL</small>-tartaric acid (1/1) |
Authors of publication | Karthikeyan, Ammasai; Swinton Darious, Robert; Thomas Muthiah, Packianathan; Perdih, Franc |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2015 |
Journal volume | 71 |
Journal issue | 11 |
a | 8.3961 ± 0.0004 Å |
b | 9.8673 ± 0.0005 Å |
c | 11.068 ± 0.0007 Å |
α | 66.137 ± 0.005° |
β | 83.459 ± 0.004° |
γ | 79.546 ± 0.004° |
Cell volume | 823.81 ± 0.08 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0687 |
Residual factor for significantly intense reflections | 0.0477 |
Weighted residual factors for significantly intense reflections | 0.1151 |
Weighted residual factors for all reflections included in the refinement | 0.1299 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2020257.html
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