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Information card for entry 2242990
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| Coordinates | 2242990.cif |
|---|---|
| Structure factors | 2242990.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>trans</i>-Diaqua(3-benzyl-1,3,5,8,12-pentaazacyclotetradecane-κ^4^<i>N</i>^1^,<i>N</i>^5^,<i>N</i>^8^,<i>N</i>^12^)copper(II) isophthalate monohydrate |
|---|---|
| Formula | C24 H39 Cu N5 O7 |
| Calculated formula | C24 H39 Cu N5 O7 |
| SMILES | [Cu]123[NH]4CC[NH]1CN(C[NH]2CC[NH]3CCC4)Cc1ccccc1.O=C([O-])c1cccc(c1)C(=O)[O-].O.O.O |
| Title of publication | Crystal structures of <i>trans</i>-diaqua(3-<i>R</i>-1,3,5,8,12-pentaazacyclotetradecane)copper(II) isophthalate hydrates (<i>R</i> = benzyl or pyridin-3-ylmethyl) |
| Authors of publication | Andriichuk, Irina L.; Tsymbal, Liudmyla V.; Arion, Vladimir B.; Lampeka, Yaroslaw D. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 7 |
| Pages of publication | 1015 - 1019 |
| a | 7.2625 ± 0.0003 Å |
| b | 17.8132 ± 0.0007 Å |
| c | 21.1511 ± 0.0009 Å |
| α | 90° |
| β | 92.159 ± 0.003° |
| γ | 90° |
| Cell volume | 2734.34 ± 0.19 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0536 |
| Residual factor for significantly intense reflections | 0.0322 |
| Weighted residual factors for significantly intense reflections | 0.074 |
| Weighted residual factors for all reflections included in the refinement | 0.0843 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 216496 (current) | 2019-06-22 | cif/ hkl/ Adding structures of 2242990, 2242991 via cif-deposit CGI script. |
2242990.cif 2242990.hkl |
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