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Information card for entry 2228674
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| Coordinates | 2228674.cif |
|---|---|
| Structure factors | 2228674.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | hexamethylenetetraminium fumarate |
|---|---|
| Chemical name | 3,5,7-Triaza-1-azoniatricyclo[3.3.1.13,7]decane (<i>E</i>)-3-carboxyprop-2-enoate |
| Formula | C10 H16 N4 O4 |
| Calculated formula | C10 H16 N4 O4 |
| SMILES | C1[NH+]2CN3CN1CN(C2)C3.C(=O)(/C=C/C(=O)O)[O-] |
| Title of publication | Redetermination of the salt hexamethylenetetraminium fumarate |
| Authors of publication | Lemmerer, Andreas |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 1 |
| Pages of publication | o214 |
| a | 6.302 ± 0.0003 Å |
| b | 16.0828 ± 0.0008 Å |
| c | 11.2205 ± 0.0006 Å |
| α | 90° |
| β | 95.93 ± 0.002° |
| γ | 90° |
| Cell volume | 1131.15 ± 0.1 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for significantly intense reflections | 0.0449 |
| Weighted residual factors for all reflections included in the refinement | 0.1276 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201978 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2228674.cif 2228674.hkl |
| 181207 | 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 2/22/86. |
2228674.cif 2228674.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. |
2228674.cif 2228674.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228674.cif 2228674.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. | 2228674.cif 2228674.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228674.cif 2228674.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228674.cif 2228674.hkl |
| 9806 | 2011-02-10 | ../uploads/cif-deposit/cod/cif Adding structures of 2228674 via cif-deposit CGI script. |
2228674.cif |
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Users of the data should acknowledge the original authors of the
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