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Information card for entry 7212177
Preview
Coordinates | 7212177.cif |
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Original paper (by DOI) | HTML |
Common name | 7-benzyl-6-iodopurine |
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Formula | C12 H9 I N4 |
Calculated formula | C12 H9 I N4 |
SMILES | Ic1ncnc2c1n(cn2)Cc1ccccc1 |
Title of publication | Understanding the NMR chemical shifts for 6-halopurines: role of structure, solvent and relativistic effects. |
Authors of publication | Standara, Stanislav; Malináková, Katerina; Marek, Radek; Marek, Jaromír; Hocek, Michal; Vaara, Juha; Straka, Michal |
Journal of publication | Physical chemistry chemical physics : PCCP |
Year of publication | 2010 |
Journal volume | 12 |
Journal issue | 19 |
Pages of publication | 5126 - 5139 |
a | 15.2864 ± 0.0012 Å |
b | 4.9202 ± 0.0003 Å |
c | 16.7267 ± 0.0014 Å |
α | 90° |
β | 114.466 ± 0.01° |
γ | 90° |
Cell volume | 1145.09 ± 0.17 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 4 |
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 | 0.0245 |
Residual factor for significantly intense reflections | 0.0213 |
Weighted residual factors for significantly intense reflections | 0.0532 |
Weighted residual factors for all reflections included in the refinement | 0.0547 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
Diffraction radiation wavelength | 0.71069 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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Users of the data should acknowledge the original authors of the
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