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Information card for entry 7212175
Preview
| Coordinates | 7212175.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 9-benzyl-6-chloropurine |
|---|---|
| Formula | C12 H9 Cl N4 |
| Calculated formula | C12 H9 Cl N4 |
| SMILES | Clc1ncnc2c1ncn2Cc1ccccc1 |
| 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 | 4.9073 ± 0.0004 Å |
| b | 24.24 ± 0.002 Å |
| c | 9.3569 ± 0.0008 Å |
| α | 90° |
| β | 93.236 ± 0.008° |
| γ | 90° |
| Cell volume | 1111.26 ± 0.16 Å3 |
| Cell temperature | 120 ± 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 | 0.0693 |
| Residual factor for significantly intense reflections | 0.0665 |
| Weighted residual factors for significantly intense reflections | 0.1562 |
| Weighted residual factors for all reflections included in the refinement | 0.1574 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180452 (current) | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/21. |
7212175.cif |
| 132410 | 2015-02-25 | cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ | perl -ne 'print $1."\n" if /\b(\d{7})\s*$/' \ | codid2file \ | xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s*? ( \n ; \s*? \n ; | '\'' \s* '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse' |
7212175.cif |
| 92681 | 2014-01-12 | cif/ Adding structures of 7212175, 7212176, 7212177 via cif-deposit CGI script. |
7212175.cif |
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