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Information card for entry 4064769
Preview
| Coordinates | 4064769.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C60 H88 Mg N4 O |
|---|---|
| Calculated formula | C60 H88 Mg N4 O |
| SMILES | C1(C(C)=[N]([Mg]2([N]=1c1c(cccc1C(C)C)C(C)C)[N](=C(C(C)=[N]2c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C)c1c(C(C)C)cccc1C(C)C)C.O1CCCC1 |
| Title of publication | Syntheses and Structures of Magnesium Complexes with Reduced α-Diimine Ligands |
| Authors of publication | Gao, Jing; Liu, Yanyan; Zhao, Yanxia; Yang, Xiao-Juan; Sui, Yunxia |
| Journal of publication | Organometallics |
| Year of publication | 2011 |
| Journal volume | 30 |
| Journal issue | 22 |
| Pages of publication | 6071 |
| a | 13.4746 ± 0.0017 Å |
| b | 12.1227 ± 0.0015 Å |
| c | 20.8669 ± 0.0019 Å |
| α | 90° |
| β | 125.462 ± 0.005° |
| γ | 90° |
| Cell volume | 2776.3 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/c 1 |
| Hall space group symbol | -P 2yc |
| Residual factor for all reflections | 0.1248 |
| Residual factor for significantly intense reflections | 0.0668 |
| Weighted residual factors for significantly intense reflections | 0.1862 |
| Weighted residual factors for all reflections included in the refinement | 0.2294 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| 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. |
4064769.cif |
| 189195 | 2016-12-18 | cif/4/06/47/ (antanas@kurmis) Marking attached hydrogen atoms in entries 4064769, 4064771. |
4064769.cif |
| 178541 | 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 4/06/47. |
4064769.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4064769.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4064769.cif |
| 33036 | 2012-02-11 | ../uploads/cif-deposit/cod/cif Adding structures of 4064767, 4064768, 4064769, 4064770, 4064771 via cif-deposit CGI script. |
4064769.cif |
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Users of the data should acknowledge the original authors of the
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