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Information card for entry 2235045
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| Coordinates | 2235045.cif |
|---|---|
| Structure factors | 2235045.hkl |
| Original IUCr paper | HTML |
| Common name | 1,4-bis(cyanomethyl)piperazine |
|---|---|
| Chemical name | 2,2'-(Piperazine-1,4-diyl)diacetonitrile |
| Formula | C8 H12 N4 |
| Calculated formula | C8 H12 N4 |
| SMILES | N#CCN1CCN(CC1)CC#N |
| Title of publication | 2,2'-(Piperazine-1,4-diyl)diacetonitrile |
| Authors of publication | Gao, Wei; Yang, Jing; Wang, Xin-Ling; Zhou, Ning; Wu, Xue-Fen |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 6 |
| Pages of publication | o1798 |
| a | 6.3452 ± 0.0013 Å |
| b | 6.6731 ± 0.0013 Å |
| c | 11.077 ± 0.002 Å |
| α | 90° |
| β | 95.61 ± 0.03° |
| γ | 90° |
| Cell volume | 466.78 ± 0.16 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0595 |
| Residual factor for significantly intense reflections | 0.0459 |
| Weighted residual factors for significantly intense reflections | 0.1416 |
| Weighted residual factors for all reflections included in the refinement | 0.1502 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181272 (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 2/23/50. |
2235045.cif 2235045.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. |
2235045.cif 2235045.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235045.cif 2235045.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. | 2235045.cif 2235045.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235045.cif 2235045.hkl |
| 61693 | 2012-07-05 | cif/ Adding structures of 2235045 via cif-deposit CGI script. |
2235045.cif |
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Users of the data should acknowledge the original authors of the
structural data.