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Information card for entry 2229769
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| Coordinates | 2229769.cif |
|---|---|
| Structure factors | 2229769.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | <i>N</i>,<i>N'</i>-bis(5-Bromopyridin-2-yl)methanediamine |
|---|---|
| Chemical name | 5-bromo-<i>N</i>-{[(5-bromopyridin-2-yl)amino]methyl}pyridin-2-amine |
| Formula | C11 H10 Br2 N4 |
| Calculated formula | C11 H10 Br2 N4 |
| SMILES | Brc1ccc(nc1)NCNc1ccc(cn1)Br |
| Title of publication | <i>N</i>,<i>N</i>'-Bis(5-bromopyridin-2-yl)methanediamine |
| Authors of publication | Nichol, Gary S.; Sharma, Anuj; Li, Hong-Yu |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 4 |
| Pages of publication | o833 |
| a | 11.9075 ± 0.0006 Å |
| b | 4.0523 ± 0.0002 Å |
| c | 25.8065 ± 0.0015 Å |
| α | 90° |
| β | 98.326 ± 0.003° |
| γ | 90° |
| Cell volume | 1232.11 ± 0.11 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/a 1 |
| Hall space group symbol | -I 2ya |
| Residual factor for all reflections | 0.0245 |
| Residual factor for significantly intense reflections | 0.0194 |
| Weighted residual factors for significantly intense reflections | 0.0488 |
| Weighted residual factors for all reflections included in the refinement | 0.0508 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2229769.cif 2229769.hkl |
| 181218 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/97. |
2229769.cif 2229769.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229769.cif 2229769.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229769.cif 2229769.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. | 2229769.cif 2229769.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229769.cif 2229769.hkl |
| 19531 | 2011-05-17 | hkl/2/ Adding Fobs data for the latest IUCr deposition. |
2229769.cif 2229769.hkl |
| 19241 | 2011-05-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2229769 via cif-deposit CGI script. |
2229769.cif |
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Users of the data should acknowledge the original authors of the
structural data.