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Information card for entry 2019723
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| Coordinates | 2019723.cif |
|---|---|
| Structure factors | 2019723.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-(3-Azaniumylpropyl)morpholin-4-ium chloride hydrogen oxalate |
|---|---|
| Formula | C9 H19 Cl N2 O5 |
| Calculated formula | C9 H19 Cl N2 O5 |
| SMILES | C1C[NH+](CCO1)CCC[NH3+].C(=O)(C(=O)O)[O-].[Cl-] |
| Title of publication | 4-(3-Azaniumylpropyl)morpholin-4-ium chloride hydrogen oxalate: an unusual example of a dication with different counter-anions |
| Authors of publication | Traut-Johnstone, Telisha; Kriel, Frederik H.; Hewer, Raymond; Williams, D. Bradley G. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 12 |
| a | 18.949 ± 0.005 Å |
| b | 5.685 ± 0.005 Å |
| c | 24.783 ± 0.005 Å |
| α | 90 ± 0.005° |
| β | 109.575 ± 0.005° |
| γ | 90 ± 0.005° |
| Cell volume | 2515 ± 2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0299 |
| Residual factor for significantly intense reflections | 0.0281 |
| Weighted residual factors for significantly intense reflections | 0.0785 |
| Weighted residual factors for all reflections included in the refinement | 0.0802 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181867 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/97. |
2019723.cif 2019723.hkl |
| 180865 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/97. |
2019723.cif 2019723.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019723.cif 2019723.hkl |
| 126572 | 2014-11-07 | cif/ hkl/ Adding structures of 2019723 via cif-deposit CGI script. |
2019723.cif 2019723.hkl |
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Users of the data should acknowledge the original authors of the
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