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Information card for entry 2237739
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| Coordinates | 2237739.cif |
|---|---|
| Structure factors | 2237739.hkl |
| Original IUCr paper | HTML |
| Chemical name | Piperazine-1,4-diium bis(2,4,5-tricarboxybenzoate) dihydrate |
|---|---|
| Formula | C24 H26 N2 O18 |
| Calculated formula | C24 H26 N2 O18 |
| SMILES | c1(c(cc(c(c1)C(=O)O)C(=O)O)C(=O)[O-])C(=O)O.[NH2+]1CC[NH2+]CC1.O.c1(cc(c(cc1C(=O)[O-])C(=O)O)C(=O)O)C(=O)O.O |
| Title of publication | Piperazine-1,4-diium bis(2,4,5-tricarboxybenzoate) dihydrate |
| Authors of publication | Narayanam, Nagaraju; Gangu, Kranthi Kumar; Kurra, Balakrishna; Mukkamala, Saratchandra Babu |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 4 |
| Pages of publication | o574 - o575 |
| a | 8.2521 ± 0.0002 Å |
| b | 8.481 ± 0.0002 Å |
| c | 9.6369 ± 0.0002 Å |
| α | 87.117 ± 0.005° |
| β | 89.527 ± 0.005° |
| γ | 70.962 ± 0.004° |
| Cell volume | 636.73 ± 0.03 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0328 |
| Residual factor for significantly intense reflections | 0.0303 |
| Weighted residual factors for significantly intense reflections | 0.0831 |
| Weighted residual factors for all reflections included in the refinement | 0.0852 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181299 (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 2/23/77. |
2237739.cif 2237739.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. |
2237739.cif 2237739.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2237739.cif 2237739.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237739.cif 2237739.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237739.cif 2237739.hkl |
| 85501 | 2013-05-07 | cif/ Adding structures of 2237739 via cif-deposit CGI script. |
2237739.cif |
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Users of the data should acknowledge the original authors of the
structural data.