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Information card for entry 2231875
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| Coordinates | 2231875.cif |
|---|---|
| Structure factors | 2231875.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 2,2'-(1,3-Diazinane-1,3-diyl)diacetonitrile |
|---|---|
| Formula | C8 H12 N4 |
| Calculated formula | C8 H12 N4 |
| SMILES | N1(CN(CCC1)CC#N)CC#N |
| Title of publication | 2,2'-(1,3-Diazinane-1,3-diyl)diacetonitrile: a second monoclinic polymorph |
| Authors of publication | Rivera, Augusto; Maldonado, Mauricio; Ríos-Motta, Jaime; Fejfarová, Karla; Dušek, Michal |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 10 |
| Pages of publication | o2734 |
| a | 11.13 ± 0.0006 Å |
| b | 6.3501 ± 0.0003 Å |
| c | 13.1373 ± 0.0007 Å |
| α | 90° |
| β | 102.066 ± 0.006° |
| γ | 90° |
| Cell volume | 907.99 ± 0.08 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0649 |
| Residual factor for significantly intense reflections | 0.0387 |
| Weighted residual factors for significantly intense reflections | 0.0841 |
| Weighted residual factors for all reflections included in the refinement | 0.0926 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.3 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| 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. |
2231875.cif 2231875.hkl |
| 181240 | 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 2/23/18. |
2231875.cif 2231875.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. |
2231875.cif 2231875.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231875.cif 2231875.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. | 2231875.cif 2231875.hkl |
| 29951 | 2011-11-08 | hkl/ Adding the most recent Fobs data from the IUCr journals. |
2231875.cif 2231875.hkl |
| 29114 | 2011-11-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2231875 via cif-deposit CGI script. |
2231875.cif |
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Users of the data should acknowledge the original authors of the
structural data.