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Information card for entry 7015877
Preview
| Coordinates | 7015877.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 4-(2-(dimethylammonio)ethyl)-1,1-dimethylpiperazinium chloride |
|---|---|
| Formula | C10 H25 Cl2 N3 |
| Calculated formula | C10 H25 Cl2 N3 |
| SMILES | [Cl-].[Cl-].[N+]1(CCN(CC[NH+](C)C)CC1)(C)C |
| Title of publication | Atom transfer radical addition (ATRA) catalyzed by copper complexes with tris[2-(dimethylamino)ethyl]amine (Me6TREN) ligand in the presence of free-radical diazo initiator AIBN. |
| Authors of publication | Eckenhoff, William T.; Pintauer, Tomislav |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2011 |
| Journal volume | 40 |
| Journal issue | 18 |
| Pages of publication | 4909 - 4917 |
| a | 11.5195 ± 0.0006 Å |
| b | 6.2653 ± 0.0003 Å |
| c | 19.3532 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1396.78 ± 0.12 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.053 |
| Residual factor for significantly intense reflections | 0.0459 |
| Weighted residual factors for significantly intense reflections | 0.124 |
| Weighted residual factors for all reflections included in the refinement | 0.1311 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301847 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/01/ Each referenced PubChem compound corresponds to the full crystal structure. |
7015877.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. |
7015877.cif |
| 179862 | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/58. |
7015877.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7015877.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7015877.cif |
| 21371 | 2011-06-22 | ../uploads/cif-deposit/cod/cif Adding structures of 7015870, 7015871, 7015872, 7015873, 7015874, 7015875, 7015876, 7015877 via cif-deposit CGI script. |
7015877.cif |
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Users of the data should acknowledge the original authors of the
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