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Information card for entry 2232122
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| Coordinates | 2232122.cif |
|---|---|
| Structure factors | 2232122.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-Methyl-3-(4-chlorobenzoyl)imidazo[1,2-<i>a</i>]pyridin-1-ium-2-olate |
|---|---|
| Formula | C15 H11 Cl N2 O2 |
| Calculated formula | C15 H11 Cl N2 O2 |
| SMILES | N1(C(=O)C(=n2ccccc12)C(=O)c1ccc(Cl)cc1)C |
| Title of publication | 1-Methyl-3-(4-chlorobenzoyl)imidazo[1,2-<i>a</i>]pyridin-1-ium-2-olate |
| Authors of publication | Rybakov, Victor B.; Babaev, Eugene V. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 10 |
| Pages of publication | o2814 |
| a | 8.19 ± 0.008 Å |
| b | 13.914 ± 0.003 Å |
| c | 11.675 ± 0.004 Å |
| α | 90° |
| β | 102.38 ± 0.02° |
| γ | 90° |
| Cell volume | 1299.5 ± 1.4 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0953 |
| Residual factor for significantly intense reflections | 0.0439 |
| Weighted residual factors for significantly intense reflections | 0.0871 |
| Weighted residual factors for all reflections included in the refinement | 0.1065 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.941 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181243 (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 2/23/21. |
2232122.cif 2232122.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. |
2232122.cif 2232122.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232122.cif 2232122.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2232122.cif 2232122.hkl |
| 29951 | 2011-11-08 | hkl/ Adding the most recent Fobs data from the IUCr journals. |
2232122.cif 2232122.hkl |
| 29417 | 2011-11-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232122 via cif-deposit CGI script. |
2232122.cif |
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Users of the data should acknowledge the original authors of the
structural data.