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Information card for entry 2235886
Preview
| Coordinates | 2235886.cif |
|---|---|
| Structure factors | 2235886.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2,2'-(Piperazine-1,4-diyl)diethanaminium dibenzoate |
|---|---|
| Formula | C22 H32 N4 O4 |
| Calculated formula | C22 H32 N4 O4 |
| SMILES | C(CN1CCN(CC[NH3+])CC1)[NH3+].c1(ccccc1)C(=O)[O-].c1(ccccc1)C(=O)[O-] |
| Title of publication | 2,2'-(Piperazine-1,4-diyl)diethanaminium dibenzoate |
| Authors of publication | Cukrowski, Ignacy; Adeyinka, Adedapo S.; Liles, David C. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | o2389 |
| a | 19.53 ± 0.0004 Å |
| b | 6.6694 ± 0.0002 Å |
| c | 19.6178 ± 0.0004 Å |
| α | 90° |
| β | 115.989 ± 0.001° |
| γ | 90° |
| Cell volume | 2296.89 ± 0.1 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.054 |
| Residual factor for significantly intense reflections | 0.0401 |
| Weighted residual factors for significantly intense reflections | 0.1058 |
| Weighted residual factors for all reflections included in the refinement | 0.1099 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| 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. |
2235886.cif 2235886.hkl |
| 181280 | 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 2/23/58. |
2235886.cif 2235886.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. |
2235886.cif 2235886.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235886.cif 2235886.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. | 2235886.cif 2235886.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235886.cif 2235886.hkl |
| 65961 | 2012-09-06 | cif/ Adding structures of 2235886 via cif-deposit CGI script. |
2235886.cif |
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Users of the data should acknowledge the original authors of the
structural data.