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Information card for entry 2235457
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| Coordinates | 2235457.cif |
|---|---|
| Structure factors | 2235457.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | Piperazine-1,4-diium (<i>R</i>)-2-[4-(1-carboxylatomethoxy)phenoxy]propanoate |
|---|---|
| Formula | C15 H22 N2 O6 |
| Calculated formula | C15 H22 N2 O6 |
| SMILES | [NH2+]1CC[NH2+]CC1.c1(ccc(cc1)OCC(=O)[O-])O[C@@H](C(=O)[O-])C |
| Title of publication | Piperazine-1,4-diium (<i>R</i>)-2-[4-(1-carboxylatomethoxy)phenoxy]propanoate |
| Authors of publication | Ye, Han-Tao; Ren, Chang-Yue; Gao, Jin-Sheng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 7 |
| Pages of publication | o2159 |
| a | 6.121 ± 0.0012 Å |
| b | 18.134 ± 0.004 Å |
| c | 7.0006 ± 0.0014 Å |
| α | 90° |
| β | 90.22 ± 0.03° |
| γ | 90° |
| Cell volume | 777 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.033 |
| Residual factor for significantly intense reflections | 0.0289 |
| Weighted residual factors for significantly intense reflections | 0.0727 |
| Weighted residual factors for all reflections included in the refinement | 0.0743 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2235457.cif 2235457.hkl |
| 181276 | 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 2/23/54. |
2235457.cif 2235457.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. |
2235457.cif 2235457.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235457.cif 2235457.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. | 2235457.cif 2235457.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235457.cif 2235457.hkl |
| 63926 | 2012-08-10 | cif/ Adding structures of 2235457 via cif-deposit CGI script. |
2235457.cif |
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Users of the data should acknowledge the original authors of the
structural data.