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Information card for entry 2241622
Preview
| Coordinates | 2241622.cif |
|---|---|
| Structure factors | 2241622.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | (±)-[<i>trans</i>-Cyclohexane-1,2-diylbis(azanediyl)]diphosphonium dibromide dichloromethane disolvate |
|---|---|
| Formula | C44 H46 Br2 Cl4 N2 P2 |
| Calculated formula | C44 H46 Br2 Cl4 N2 P2 |
| SMILES | c1(ccccc1)[P+](c1ccccc1)(N[C@@H]1CCCC[C@H]1N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1.[Br-].C(Cl)Cl.[Br-].C(Cl)Cl.c1(ccccc1)[P+](c1ccccc1)(N[C@H]1CCCC[C@@H]1N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1.[Br-].C(Cl)Cl.[Br-].C(Cl)Cl |
| Title of publication | Crystal structure of (±)-[<i>trans</i>-cyclohexane-1,2-diylbis(azanediyl)]diphosphonium dibromide dichloromethane disolvate |
| Authors of publication | Rodríguez Álvarez, Aurora; Tlahuext, Hugo; Grévy, Jean-Michel |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 4 |
| Pages of publication | 559 - 562 |
| a | 17.1911 ± 0.0002 Å |
| b | 14.9027 ± 0.0002 Å |
| c | 18.4492 ± 0.0002 Å |
| α | 90° |
| β | 114.255 ± 0.0015° |
| γ | 90° |
| Cell volume | 4309.35 ± 0.1 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0386 |
| Residual factor for significantly intense reflections | 0.0382 |
| Weighted residual factors for significantly intense reflections | 0.0975 |
| Weighted residual factors for all reflections included in the refinement | 0.0978 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181917 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/16. |
2241622.cif 2241622.hkl |
| 180664 | 2016-04-01 | cif/ hkl/ Adding structures of 2241622 via cif-deposit CGI script. |
2241622.cif 2241622.hkl |
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