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Information card for entry 1557920
Preview
| Coordinates | 1557920.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 3,9,12-Triaza-6-azoniaspiro[5,8]tetradecane Chloride Trihydrochloride Dihydrate |
|---|---|
| Formula | C10 H30 Cl4 N4 O2 |
| Calculated formula | C10 Cl4 N4 O2 |
| SMILES | [Cl-].[Cl-].[Cl-].[Cl-].[N+]12(CC[NH2+]CC[NH2+]CC1)CC[NH2+]CC2.O.O |
| Title of publication | Synthesis and Crystal Structure of a Spiro Amine: 3,9,12-Triaza-6-azoniaspiro[5,8]tetradecane Chloride Trihydrochloride Dihydrate |
| Authors of publication | Springborg, Johan; Kofod, Pauli; Olsen, Carl Erik; Sotofte, Inger |
| Journal of publication | Acta Chemica Scandinavica |
| Year of publication | 1995 |
| Journal volume | 49 |
| Pages of publication | 564 - 570 |
| a | 18.922 ± 0.004 Å |
| b | 21.706 ± 0.004 Å |
| c | 8.512 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3496.1 ± 1.9 Å3 |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for significantly intense reflections | 0.056 |
| Weighted residual factors for significantly intense reflections | 0.049 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.12 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 251188 (current) | 2020-04-27 | cif/ Adding structures of 1557920 via cif-deposit CGI script. |
1557920.cif |
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