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Information card for entry 2239745
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| Coordinates | 2239745.cif |
|---|---|
| Structure factors | 2239745.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1,4-Diazabicyclo[2.2.2]octan-1-ium 4-nitrobenzoate dihydrate |
|---|---|
| Formula | C13 H21 N3 O6 |
| Calculated formula | C13 H21 N3 O6 |
| SMILES | O=C([O-])c1ccc(N(=O)=O)cc1.[NH+]12CCN(CC1)CC2.O.O |
| Title of publication | Crystal structures of 1,4-diazabicyclo[2.2.2]octan-1-ium 4-nitrobenzoate dihydrate and 1,4-diazabicyclo[2.2.2]octane-1,4-diium bis(4-nitrobenzoate): the influence of solvent upon the stoichiometry of the formed salt |
| Authors of publication | Akhmad Aznan, Aina Mardia; Abdullah, Zanariah; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 7 |
| Pages of publication | 31 - 35 |
| a | 6.5982 ± 0.0001 Å |
| b | 6.6074 ± 0.0001 Å |
| c | 34.4574 ± 0.0006 Å |
| α | 90° |
| β | 94.809 ± 0.001° |
| γ | 90° |
| Cell volume | 1496.95 ± 0.04 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 all reflections | 0.04 |
| Residual factor for significantly intense reflections | 0.0388 |
| Weighted residual factors for significantly intense reflections | 0.0983 |
| Weighted residual factors for all reflections included in the refinement | 0.0992 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
2239745.cif 2239745.hkl |
| 181897 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/97. |
2239745.cif 2239745.hkl |
| 181316 | 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 2/23/97. |
2239745.cif 2239745.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. |
2239745.cif 2239745.hkl |
| 118969 | 2014-07-04 | cif/ hkl/ Adding structures of 2239745, 2239746 via cif-deposit CGI script. |
2239745.cif 2239745.hkl |
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