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Information card for entry 2243274
Preview
| Coordinates | 2243274.cif |
|---|---|
| Structure factors | 2243274.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,4,8,11-Tetramethyl-1,4,8,11-tetraazoniacyclotetradecane bis(perchlorate) dichloride |
|---|---|
| Formula | C14 H36 Cl4 N4 O8 |
| Calculated formula | C14 H36 Cl4 N4 O8 |
| SMILES | C1C[NH+](C)CC[NH+](C)CCC[NH+](C)CC[NH+](C1)C.[O-]Cl(=O)(=O)=O.[Cl-].[O-]Cl(=O)(=O)=O.[Cl-] |
| Title of publication | Crystal structure of 1,4,8,11-tetramethyl-1,4,8,11-tetraazoniacyclotetradecane bis(perchlorate) dichloride from synchrotron X-ray data |
| Authors of publication | Moon, Dohyun; Choi, Jong-Ha |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 3 |
| Pages of publication | 324 - 327 |
| a | 7.499 ± 0.0015 Å |
| b | 8.079 ± 0.0016 Å |
| c | 9.98 ± 0.002 Å |
| α | 81.31 ± 0.03° |
| β | 77.32 ± 0.03° |
| γ | 78.39 ± 0.03° |
| Cell volume | 574.2 ± 0.2 Å3 |
| Cell temperature | 220 ± 2 K |
| Ambient diffraction temperature | 220 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.053 |
| Residual factor for significantly intense reflections | 0.0522 |
| Weighted residual factors for significantly intense reflections | 0.1462 |
| Weighted residual factors for all reflections included in the refinement | 0.1473 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.61 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 248067 (current) | 2020-02-12 | cif/ hkl/ Adding structures of 2243274 via cif-deposit CGI script. |
2243274.cif 2243274.hkl |
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Users of the data should acknowledge the original authors of the
structural data.