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Information card for entry 2243844
Preview
| Coordinates | 2243844.cif |
|---|---|
| Structure factors | 2243844.hkl |
| Original IUCr paper | HTML |
| Chemical name | Diaqua(3,14-diethyl-2,6,13,17-tetraazatricyclo[16.4.0.0^7,12^]docosane)copper(II) (3,14-diethyl-2,6,13,17-tetraazatricyclo[16.4.0.0^7,12^]docosane)copper(II) tetrabromide dihydrate |
|---|---|
| Formula | C22 H48 Br2 Cu N4 O2 |
| Calculated formula | C22 H48 Br2 Cu N4 O2 |
| SMILES | C1CCC[C@@H]2[C@@H]1[NH]1CC[C@@H]([NH]3[Cu]41[NH]([C@@H]1[C@@H]3CCCC1)CC[C@H]([NH]24)CC)CC.O.O.[Br-].[Br-] |
| Title of publication | Crystal structure of diaqua(3,14-diethyl-2,6,13,17-tetraazatricyclo[16.4.0.0^7,12^]docosane)copper(II) (3,14-diethyl-2,6,13,17-tetraazatricyclo[16.4.0.0^7,12^]docosane)copper(II) tetrabromide dihydrate, [Cu(C~22~H~44~N~4~)(H~2~O)~2~][Cu(C~22~H~44~N~4~)]Br~4~·2H~2~O |
| Authors of publication | Moon, Dohyun; Jeon, Sunghwan; Lim, Woo Taik; Ryoo, Keon Sang; Choi, Jong-Ha |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 6 |
| Pages of publication | 677 - 680 |
| a | 8.08 ± 0.0016 Å |
| b | 10.38 ± 0.002 Å |
| c | 17.511 ± 0.004 Å |
| α | 97.02 ± 0.03° |
| β | 92.91 ± 0.03° |
| γ | 111.31 ± 0.03° |
| Cell volume | 1350.8 ± 0.6 Å3 |
| Cell temperature | 220 ± 2 K |
| Ambient diffraction temperature | 220 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0721 |
| Residual factor for significantly intense reflections | 0.0561 |
| Weighted residual factors for significantly intense reflections | 0.1655 |
| Weighted residual factors for all reflections included in the refinement | 0.1762 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.105 |
| Diffraction radiation wavelength | 0.61 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 280578 (current) | 2023-01-25 | cif/2: Fixing a few Z values and formulae |
2243844.cif 2243844.hkl |
| 265613 | 2021-05-29 | cif/ hkl/ Adding structures of 2243844 via cif-deposit CGI script. |
2243844.cif 2243844.hkl |
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