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Information card for entry 2240066
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| Coordinates | 2240066.cif |
|---|---|
| Structure factors | 2240066.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Bis{2-[bis(2-hydroxyethyl)amino]ethanol-κ^3^<i>O</i>,<i>N</i>,<i>O</i>'}zinc terephthalate |
|---|---|
| Formula | C20 H34 N2 O10 Zn |
| Calculated formula | C20 H34 N2 O10 Zn |
| SMILES | C1[OH][Zn]234([N](C1)(CC[OH]3)CCO)[N](CC[OH]2)(CC[OH]4)CCO.C(=O)(c1ccc(C(=O)[O-])cc1)[O-] |
| Title of publication | Crystal structure of bis{2-[bis(2-hydroxyethyl)amino]ethanol-κ^3^<i>O</i>,<i>N</i>,<i>O</i>'}zinc terephthalate |
| Authors of publication | Li, Ya-Ping; Zang, Hu; Sun, Dajun; Ming, Julia; Su, Guan-Fang |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 11 |
| Pages of publication | m361 - m362 |
| a | 7.963 ± 0.005 Å |
| b | 8.823 ± 0.005 Å |
| c | 9.198 ± 0.005 Å |
| α | 89.315 ± 0.005° |
| β | 72.421 ± 0.005° |
| γ | 66.208 ± 0.005° |
| Cell volume | 559.2 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0275 |
| Residual factor for significantly intense reflections | 0.0273 |
| Weighted residual factors for significantly intense reflections | 0.0719 |
| Weighted residual factors for all reflections included in the refinement | 0.0721 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.098 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2240066.cif 2240066.hkl |
| 181900 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/00 |
2240066.cif 2240066.hkl |
| 181320 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/00. |
2240066.cif 2240066.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240066.cif 2240066.hkl |
| 125278 | 2014-10-12 | cif/ hkl/ Adding structures of 2240066 via cif-deposit CGI script. |
2240066.cif 2240066.hkl |
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Users of the data should acknowledge the original authors of the
structural data.