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Information card for entry 2237962
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| Coordinates | 2237962.cif |
|---|---|
| Structure factors | 2237962.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-(1<i>H</i>-Pyrrolo[2,3-<i>b</i>]pyridin-2-yl)pyridine |
|---|---|
| Formula | C12 H9 N3 |
| Calculated formula | C12 H9 N3 |
| SMILES | [nH]1c(cc2cccnc12)c1ccncc1 |
| Title of publication | 4-(1<i>H</i>-Pyrrolo[2,3-<i>b</i>]pyridin-2-yl)pyridine |
| Authors of publication | Huang, Ping-Hsin; Wen, Yuh-Sheng; Shen, Jiun-Yi |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 5 |
| Pages of publication | o674 |
| a | 6.5529 ± 0.0005 Å |
| b | 10.0457 ± 0.0008 Å |
| c | 14.5282 ± 0.0011 Å |
| α | 83.372 ± 0.002° |
| β | 86.697 ± 0.002° |
| γ | 87.427 ± 0.002° |
| Cell volume | 947.69 ± 0.13 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0801 |
| Residual factor for significantly intense reflections | 0.0578 |
| Weighted residual factors for significantly intense reflections | 0.1145 |
| Weighted residual factors for all reflections included in the refinement | 0.1239 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.139 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181301 (current) | 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 2/23/79. |
2237962.cif 2237962.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. |
2237962.cif 2237962.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237962.cif 2237962.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237962.cif 2237962.hkl |
| 86654 | 2013-07-11 | cif/ Adding structures of 2237962 via cif-deposit CGI script. |
2237962.cif |
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Users of the data should acknowledge the original authors of the
structural data.