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Information card for entry 2232004
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| Coordinates | 2232004.cif |
|---|---|
| Structure factors | 2232004.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 4-(6-Chloroimidazo[1,2-<i>b</i>]pyridazin-3-yl)benzonitrile |
|---|---|
| Formula | C13 H7 Cl N4 |
| Calculated formula | C13 H7 Cl N4 |
| SMILES | c1(ccc2n(c(cn2)c2ccc(cc2)C#N)n1)Cl |
| Title of publication | 4-(6-Chloroimidazo[1,2-<i>b</i>]pyridazin-3-yl)benzonitrile |
| Authors of publication | Zhao, Yiliang; Ng, Clarissa K. L. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 10 |
| Pages of publication | o2710 |
| a | 13.5513 ± 0.0012 Å |
| b | 13.5513 Å |
| c | 24.566 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4511.2 ± 0.7 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 88 |
| Hermann-Mauguin space group symbol | I 41/a :2 |
| Hall space group symbol | -I 4ad |
| Residual factor for all reflections | 0.072 |
| Residual factor for significantly intense reflections | 0.0429 |
| Weighted residual factors for significantly intense reflections | 0.1236 |
| Weighted residual factors for all reflections included in the refinement | 0.1411 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2232004.cif 2232004.hkl |
| 181242 | 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 2/23/20. |
2232004.cif 2232004.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2232004.cif 2232004.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232004.cif 2232004.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. | 2232004.cif 2232004.hkl |
| 29951 | 2011-11-08 | hkl/ Adding the most recent Fobs data from the IUCr journals. |
2232004.cif 2232004.hkl |
| 29293 | 2011-11-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232004 via cif-deposit CGI script. |
2232004.cif |
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Users of the data should acknowledge the original authors of the
structural data.