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Information card for entry 4063338
Preview
| Coordinates | 4063338.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C41 H57 Mg N3 O2 |
|---|---|
| Calculated formula | C41 H57 Mg N3 O2 |
| SMILES | [Mg]12(N(c3c(C(C)C)cccc3C(C)C)C(=C)c3[n]1c(ccc3)C(=C)N2c1c(C(C)C)cccc1C(C)C)([O]1CCCC1)[O]1CCCC1 |
| Title of publication | Dearomatization and C–H Deprotonation with Heavier Group 2 Alkyls: Does Size Matter? |
| Authors of publication | Merle Arrowsmith; Michael S. Hill; Gabriele Kociok-Kḧon |
| Journal of publication | Organometallics |
| Year of publication | 2010 |
| Journal volume | 29 |
| Journal issue | 19 |
| Pages of publication | 4203 - 4206 |
| a | 11.3851 ± 0.0002 Å |
| b | 17.0663 ± 0.0004 Å |
| c | 19.7459 ± 0.0005 Å |
| α | 90° |
| β | 101.907 ± 0.0014° |
| γ | 90° |
| Cell volume | 3754.11 ± 0.15 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0997 |
| Residual factor for significantly intense reflections | 0.0615 |
| Weighted residual factors for significantly intense reflections | 0.1477 |
| Weighted residual factors for all reflections included in the refinement | 0.173 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301829 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/06/ Each referenced PubChem compound corresponds to the full crystal structure. |
4063338.cif |
| 178528 | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/33. |
4063338.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4063338.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4063338.cif |
| 1629 | 2010-10-16 | ../uploads/cif-deposit/cod/cif Adding structures of 4063337, 4063338, 4063339, 4063340, 4063341 via cif-deposit CGI script. |
4063338.cif |
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