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Information card for entry 7051360
Preview
| Coordinates | 7051360.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C10 H22 Br2 N4 O2 |
|---|---|
| Calculated formula | C10 H22 Br2 N4 O2 |
| SMILES | C1(=O)CC[NH2+]CCNC(=O)CC[NH2+]CCN1.[Br-].[Br-] |
| Title of publication | Synthesis, characterization and X-ray crystal structures of cyclam derivatives. Part IV. 1,4,8,11-Tetraazacyclotetradecane-5,12-dione and its diprotonated forms |
| Authors of publication | Laurent Frémond; Enrique Espinosa; Michel Meyer; Franck Denat; Roger Guilard; Volker Huch; Michael Veith |
| Journal of publication | New J. Chem. |
| Year of publication | 2000 |
| Journal volume | 24 |
| Journal issue | 12 |
| Pages of publication | 959 - 966 |
| a | 5.2851 ± 0.0002 Å |
| b | 8.0718 ± 0.0004 Å |
| c | 9.5424 ± 0.0005 Å |
| α | 109.126 ± 0.003° |
| β | 104.189 ± 0.003° |
| γ | 97.989 ± 0.003° |
| Cell volume | 362.03 ± 0.03 Å3 |
| Cell temperature | 112 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0271 |
| Residual factor for significantly intense reflections | 0.0255 |
| Weighted residual factors for significantly intense reflections | 0.067 |
| Weighted residual factors for all reflections included in the refinement | 0.0682 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.114 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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