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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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180067 (current) | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/13. |
7051360.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7051360.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7051360.cif |
| 3898 | 2010-12-09 | cif/ Adding the files from the 2004-2000-RSC/ processing directory identified for redeposition. Last page numbers were restored manually from the command line. |
7051360.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
7051360.cif |
| 19 | 2008-01-26 | Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif | xargs perl -i -pe 's/\r\n/\n/' |
7051360.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
7051360.cif |
| 13 | 2008-01-13 | Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory. |
7051360.cif |
| 1 | 2007-11-30 | Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29) |
7051360.cif |
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Users of the data should acknowledge the original authors of the
structural data.