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Information card for entry 7213176
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| Coordinates | 7213176.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 2,6,9,13-tetraazabicyclo[12.4.0]octadecane-2,6,9,13-tetraium tetrabromide |
|---|---|
| Formula | C14 H36 Br4 N4 O |
| Calculated formula | C14 H36 Br4 N4 O |
| SMILES | [Br-].[Br-].[Br-].[Br-].[NH2+]1[C@H]2CCCC[C@@H]2[NH2+]CCC[NH2+]CC[NH2+]CCC1.O |
| Title of publication | Structural studies of two protonated forms of a C2 symmetrical optically active cyclam derivative |
| Authors of publication | Alfonso, Ignacio; Astorga, Covadonga; Rebolledo, Francisca; Gotor, Vicente; García-Granda, Santiago; Tesouro, Ana |
| Journal of publication | Journal of the Chemical Society, Perkin Transactions 2 |
| Year of publication | 2000 |
| Journal issue | 4 |
| Pages of publication | 899 |
| a | 7.99 ± 0.01 Å |
| b | 15.168 ± 0.002 Å |
| c | 9.7127 ± 0.0013 Å |
| α | 90° |
| β | 106.69 ± 0.06° |
| γ | 90° |
| Cell volume | 1127.5 ± 1.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.145 |
| Residual factor for significantly intense reflections | 0.0467 |
| Weighted residual factors for all reflections | 0.132 |
| Weighted residual factors for significantly intense reflections | 0.0971 |
| Goodness-of-fit parameter for all reflections | 1.037 |
| Goodness-of-fit parameter for significantly intense reflections | 1.065 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 193981 (current) | 2017-03-05 | cod/ (antanas@kurmis) Correcting misspelt data item names by using the 'cod_correct_tags' script and the replacement file 'data/replacement-values/replacement_tags.lst' from the cod-tools repository (rev. 5006). The correction was mainly focused on removing misspelt versions of the '_geom_*' data items. |
7213176.cif |
| 180462 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/31. |
7213176.cif |
| 134621 | 2015-04-02 | The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script. |
7213176.cif |
| 95856 | 2014-01-28 | cif/ Adding structures of 7213176, 7213177 via cif-deposit CGI script. |
7213176.cif |
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