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Information card for entry 2239071
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| Coordinates | 2239071.cif |
|---|---|
| Structure factors | 2239071.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>catena</i>-Poly[[(<i>N</i>,<i>N</i>-dimethylcyanamide-κ<i>N</i>)lithium]-μ~3~-bromido] |
|---|---|
| Formula | C3 H6 Br Li N2 |
| Calculated formula | C3 H6 Br Li N2 |
| SMILES | [Li]1([N]#CN(C)C)[Br][Li]2([N]#CN(C)C)[Br]1[Li]([N]#CN(C)C)[Br]2 |
| Title of publication | <i>catena</i>-Poly[[(<i>N</i>,<i>N</i>-dimethylcyanamide-κ<i>N</i>)lithium]-μ~3~-bromido] |
| Authors of publication | Xie, Qianwen; Tong, Hongbo; Zhou, Meisu |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 2 |
| Pages of publication | m69 - m70 |
| a | 4.268 ± 0.0008 Å |
| b | 17.214 ± 0.003 Å |
| c | 8.9685 ± 0.0017 Å |
| α | 90° |
| β | 100.089 ± 0.003° |
| γ | 90° |
| Cell volume | 648.7 ± 0.2 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 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 | 0.0326 |
| Residual factor for significantly intense reflections | 0.0247 |
| Weighted residual factors for significantly intense reflections | 0.0582 |
| Weighted residual factors for all reflections included in the refinement | 0.0612 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2239071.cif 2239071.hkl |
| 181890 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/90. |
2239071.cif 2239071.hkl |
| 181309 | 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 2/23/90. |
2239071.cif 2239071.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. |
2239071.cif 2239071.hkl |
| 104946 | 2014-03-11 | cif/ hkl/ Adding structures of 2239071 via cif-deposit CGI script. |
2239071.cif 2239071.hkl |
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Users of the data should acknowledge the original authors of the
structural data.