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Information card for entry 4311349
Preview
| Coordinates | 4311349.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H17 Cl2 Cu N3 O2 |
|---|---|
| Calculated formula | C12 H17 Cl2 Cu N3 O2 |
| SMILES | [Cu]12(Cl)(Cl)[NH](Cc3[n]1cccc3)Cc1[n]2cccc1.O.O |
| Title of publication | The Activation of Tertiary Carboxamides in Metal Complexes: An Experimental and Theoretical Study on the Methanolysis of Acylated Bispicolylamine Copper(II) Complexes |
| Authors of publication | Nicole Niklas; Frank W. Heinemann; Frank Hampel; Tim Clark; Ralf Alsfasser |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2004 |
| Journal volume | 43 |
| Pages of publication | 4663 - 4673 |
| a | 15.6476 ± 0.0003 Å |
| b | 6.5115 ± 0.0002 Å |
| c | 30.6818 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3126.15 ± 0.13 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.1319 |
| Residual factor for significantly intense reflections | 0.0489 |
| Weighted residual factors for significantly intense reflections | 0.0827 |
| Weighted residual factors for all reflections included in the refinement | 0.0996 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.942 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 192782 (current) | 2017-03-02 | cod/ (antanas@echidna.ibt.lt) 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. 5004). The correction was mainly focused on removing misspelt versions of the '_publ_contact_author' loop data items. |
4311349.cif |
| 179152 | 2016-03-23 | cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/13. |
4311349.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4311349.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4311349.cif |
| 2846 | 2010-11-12 | ../uploads/cif-deposit/cod/cif Adding structures of 4311349 via cif-deposit CGI script. |
4311349.cif |
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Users of the data should acknowledge the original authors of the
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