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Information card for entry 2239535
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| Coordinates | 2239535.cif |
|---|---|
| Structure factors | 2239535.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 3-Iodo-1<i>H</i>-pyrazolo[3,4-<i>b</i>]pyridine |
|---|---|
| Formula | C6 H4 I N3 |
| Calculated formula | C6 H4 I N3 |
| SMILES | Ic1n[nH]c2ncccc12 |
| Title of publication | 3-Iodo-1<i>H</i>-pyrazolo[3,4-<i>b</i>]pyridine |
| Authors of publication | Huang, Ping-Hsin; Wen, Yuh-Sheng; Shen, Jiun-Yi |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 6 |
| Pages of publication | o650 |
| a | 10.7999 ± 0.0013 Å |
| b | 7.7939 ± 0.0009 Å |
| c | 17.406 ± 0.002 Å |
| α | 90° |
| β | 101.748 ± 0.002° |
| γ | 90° |
| Cell volume | 1434.4 ± 0.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0176 |
| Residual factor for significantly intense reflections | 0.0166 |
| Weighted residual factors for significantly intense reflections | 0.0397 |
| Weighted residual factors for all reflections included in the refinement | 0.0402 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.126 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181895 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/95. |
2239535.cif 2239535.hkl |
| 181314 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/95. |
2239535.cif 2239535.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239535.cif 2239535.hkl |
| 113303 | 2014-05-10 | cif/ hkl/ Adding structures of 2239535 via cif-deposit CGI script. |
2239535.cif 2239535.hkl |
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Users of the data should acknowledge the original authors of the
structural data.