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Information card for entry 2231642
Preview
| Coordinates | 2231642.cif |
|---|---|
| Structure factors | 2231642.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3,4,6,7,8,9-hexahydro-2<i>H</i>- pyrimido[1,2-<i>a</i>]pyrimidin-1-ium [1,3-bis(<i>tert</i>- butyldimethylsilyloxy)-1,3-bis(pyridin-2-yl)propan-2-ylidene]nitronate acetonitrile monosolvate |
|---|---|
| Formula | C34 H57 N7 O4 Si2 |
| Calculated formula | C34 H57 N7 O4 Si2 |
| SMILES | [Si](O[C@H](c1ncccc1)C(=N([O-])=O)[C@H](O[Si](C)(C)C(C)(C)C)c1ncccc1)(C)(C)C(C)(C)C.N1CCCN2CCC[NH+]=C12.C(#N)C.[Si](O[C@@H](c1ncccc1)C(=N([O-])=O)[C@@H](O[Si](C)(C)C(C)(C)C)c1ncccc1)(C)(C)C(C)(C)C.N1CCCN2CCC[NH+]=C12.C(#N)C |
| Title of publication | A hydrogen-bridged adduct 3,4,6,7,8,9-hexahydro-2<i>H</i>-pyrimido[1,2-<i>a</i>]pyrimidin-1-ium [1,3-bis(<i>tert</i>-butyldimethylsilyloxy)-1,3-bis(pyridin-2-yl)propan-2-ylidene]nitronate acetonitrile monosolvate |
| Authors of publication | Schulz, Martin; Görls, Helmar; Westerhausen, Matthias |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | o2396 |
| a | 9.4335 ± 0.0008 Å |
| b | 11.1149 ± 0.0009 Å |
| c | 19.4529 ± 0.0014 Å |
| α | 103.062 ± 0.004° |
| β | 98.098 ± 0.004° |
| γ | 95.197 ± 0.005° |
| Cell volume | 1951.2 ± 0.3 Å3 |
| Cell temperature | 183 ± 2 K |
| Ambient diffraction temperature | 183 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1814 |
| Residual factor for significantly intense reflections | 0.0575 |
| Weighted residual factors for significantly intense reflections | 0.1054 |
| Weighted residual factors for all reflections included in the refinement | 0.1409 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.924 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181238 (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 2/23/16. |
2231642.cif 2231642.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. |
2231642.cif 2231642.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231642.cif 2231642.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. | 2231642.cif 2231642.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231642.cif 2231642.hkl |
| 27772 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231642 via cif-deposit CGI script. |
2231642.cif |
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Users of the data should acknowledge the original authors of the
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