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Information card for entry 2240086
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| Coordinates | 2240086.cif |
|---|---|
| Structure factors | 2240086.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis{2-[bis(2-hydroxyethyl)amino]ethanol-κ^4^<i>O</i>,<i>N</i>,<i>O</i>',<i>O</i>''}cadmium terephthalate |
|---|---|
| Formula | C20 H34 Cd N2 O10 |
| Calculated formula | C20 H34 Cd N2 O10 |
| SMILES | C(=O)(c1ccc(cc1)C(=O)[O-])[O-].C1C[N]23CC[OH][Cd]4563([N](CC[OH]4)(CC[OH]5)CC[OH]6)([OH]1)[OH]CC2 |
| Title of publication | Crystal structure of bis{2-[bis(2-hydroxyethyl)amino]ethanol-κ^4^<i>O</i>,<i>N</i>,<i>O</i>',<i>O</i>''}cadmium terephthalate |
| Authors of publication | Li, Ya-Ping; Han, Li-Ying; 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 | m371 |
| a | 13.2789 ± 0.0012 Å |
| b | 14.6329 ± 0.0014 Å |
| c | 24.278 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4717.4 ± 0.7 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0828 |
| Residual factor for significantly intense reflections | 0.0373 |
| Weighted residual factors for significantly intense reflections | 0.0801 |
| Weighted residual factors for all reflections included in the refinement | 0.0985 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.982 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181900 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/00 |
2240086.cif 2240086.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. |
2240086.cif 2240086.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. |
2240086.cif 2240086.hkl |
| 125553 | 2014-10-19 | cif/ hkl/ Adding structures of 2240086 via cif-deposit CGI script. |
2240086.cif 2240086.hkl |
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Users of the data should acknowledge the original authors of the
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