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Information card for entry 7001404
Preview
| Coordinates | 7001404.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C21 H24 N6 |
|---|---|
| Calculated formula | C21 H24 N6 |
| SMILES | C1N(Cc2ncccc2)CN(Cc2ncccc2)CN1Cc1ncccc1 |
| Title of publication | Triangular tricopper(i) clusters supported by donor-substituted triazacyclohexanes |
| Authors of publication | Köhn, Randolf D.; Tomás Laudo, Lorena; Pan, Zhida; Speiser, Fredy; Kociok-Köhn, Gabriele |
| Journal of publication | Dalton Transactions |
| Year of publication | 2009 |
| Journal issue | 23 |
| Pages of publication | 4556 - 4568 |
| a | 10.059 ± 0.0003 Å |
| b | 10.0802 ± 0.0003 Å |
| c | 10.568 ± 0.0004 Å |
| α | 88.173 ± 0.001° |
| β | 82.238 ± 0.001° |
| γ | 61.541 ± 0.001° |
| Cell volume | 932.79 ± 0.05 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0568 |
| Residual factor for significantly intense reflections | 0.0418 |
| Weighted residual factors for significantly intense reflections | 0.1016 |
| Weighted residual factors for all reflections included in the refinement | 0.1101 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301846 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/00/ Each referenced PubChem compound corresponds to the full crystal structure. |
7001404.cif |
| 202017 | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7001404.cif |
| 179712 | 2016-03-25 | cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/14. |
7001404.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7001404.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7001404.cif |
| 1143 | 2010-05-03 | cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition. |
7001404.cif |
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Users of the data should acknowledge the original authors of the
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