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Information card for entry 2242991
Preview
| Coordinates | 2242991.cif |
|---|---|
| Structure factors | 2242991.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>trans</i>-Diaqua[3-(pyridin-3-ylmethyl)-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 0.9-hydrate |
|---|---|
| Formula | C23 H37.8 Cu N6 O6.9 |
| Calculated formula | C23 H37.8 Cu N6 O6.9 |
| 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 | 7.1955 ± 0.0003 Å |
| b | 19.0463 ± 0.0008 Å |
| c | 19.4426 ± 0.0008 Å |
| α | 90° |
| β | 94.276 ± 0.002° |
| γ | 90° |
| Cell volume | 2657.15 ± 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0872 |
| Residual factor for significantly intense reflections | 0.0399 |
| Weighted residual factors for significantly intense reflections | 0.0789 |
| Weighted residual factors for all reflections included in the refinement | 0.0968 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 216496 (current) | 2019-06-22 | cif/ hkl/ Adding structures of 2242990, 2242991 via cif-deposit CGI script. |
2242991.cif 2242991.hkl |
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