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Information card for entry 7050830
Preview
| Coordinates | 7050830.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H28 Cl2 N4 Ni O5 |
|---|---|
| Calculated formula | C17 H28 Cl2 N4 Ni O5 |
| SMILES | [Ni]123([n]4c(Cl)cccc4O1)[NH]1CCC[NH]2C(CC(=[N]3CCC1)C)(C)C.Cl(=O)(=O)(=O)[O-] |
| Title of publication | Conformational analysis of complexes of 2,4,4-trimethyl-1,5,9-triazacyclododec-1-ene and its 9-methyl derivative |
| Authors of publication | Pérez, José; García, Luis; Guy Orpen, A.; Dolores Santana, M.; Saez, Paloma; García, Gabriel |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2002 |
| Journal volume | 26 |
| Journal issue | 6 |
| Pages of publication | 726 |
| a | 13.4121 ± 0.0008 Å |
| b | 9.0913 ± 0.0005 Å |
| c | 18.3528 ± 0.0012 Å |
| α | 90° |
| β | 104.904 ± 0.005° |
| γ | 90° |
| Cell volume | 2162.5 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0594 |
| Residual factor for significantly intense reflections | 0.0384 |
| Weighted residual factors for significantly intense reflections | 0.0965 |
| Weighted residual factors for all reflections included in the refinement | 0.115 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.93 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7050830.cif |
| 213973 | 2019-03-05 | cod/ Removed potentially copyrighted or irrelevant data items from 1289 entries. |
7050830.cif |
| 180062 | 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 7/05/08. |
7050830.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7050830.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7050830.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. |
7050830.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. |
7050830.cif |
| 853 | 2009-11-16 | cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion. |
7050830.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/' |
7050830.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
7050830.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. |
7050830.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) |
7050830.cif |
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Users of the data should acknowledge the original authors of the
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