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Information card for entry 4029739
Preview
| Coordinates | 4029739.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C82 H164 N13 Na3 Zn4 |
|---|---|
| Calculated formula | C82 H164 N13 Na3 Zn4 |
| SMILES | [Zn](C(C)(C)C)(c1c([N](C)(C)[Na]2[N](CC[N]2(C)C)(C)C)cccc1)c1c(N(C)C)cccc1.[Zn](C(C)(C)C)(c1c(N(C)C)cccc1)c1c([N](C)(C)[Na]2[N](CC[N]2(C)C)(C)C)cccc1.[Na]12([N](CC[N]1(C)C)(C)C)[N](CC[N]2(C)C)(C)C.[Zn](C(C)(C)C)(C(C)(C)C)[N]([Zn](C(C)(C)C)C(C)(C)C)(C)C |
| Title of publication | Meta-metallation of N,N-dimethylaniline: Contrasting direct sodium-mediated zincation with indirect sodiation-dialkylzinc co-complexation. |
| Authors of publication | Armstrong, David R.; Balloch, Liam; Hevia, Eva; Kennedy, Alan R.; Mulvey, Robert E.; O'Hara, Charles T; Robertson, Stuart D. |
| Journal of publication | Beilstein journal of organic chemistry |
| Year of publication | 2011 |
| Journal volume | 7 |
| Pages of publication | 1234 - 1248 |
| a | 9.3229 ± 0.0002 Å |
| b | 20.0052 ± 0.0004 Å |
| c | 26.2813 ± 0.0006 Å |
| α | 86.732 ± 0.002° |
| β | 82.721 ± 0.002° |
| γ | 87.247 ± 0.002° |
| Cell volume | 4850.1 ± 0.18 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0996 |
| Residual factor for significantly intense reflections | 0.0413 |
| Weighted residual factors for significantly intense reflections | 0.0618 |
| Weighted residual factors for all reflections included in the refinement | 0.068 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.809 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178476 (current) | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/97. |
4029739.cif |
| 120263 | 2014-07-14 | cif/ Adding structures of 4029738, 4029739, 4029740 via cif-deposit CGI script. |
4029739.cif |
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Users of the data should acknowledge the original authors of the
structural data.