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Information card for entry 7012639
Preview
| Coordinates | 7012639.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C47 H78 Mg2 N2 O2 |
|---|---|
| Calculated formula | C47 H78 Mg2 N2 O2 |
| SMILES | [Mg]1([N](C(C)C)(C(C)C)[Mg](Oc2c(cccc2C(C)(C)C)C(C)(C)C)[N]1(C(C)C)C(C)C)Oc1c(cccc1C(C)(C)C)C(C)(C)C.Cc1ccccc1 |
| Title of publication | Magnesium aryloxides: synthesis, structure, solution behavior and magnesiate ion formation |
| Authors of publication | Henderson, Kenneth W.; Honeyman, Gordon W.; Kennedy, Alan R.; Mulvey, Robert E.; Parkinson, John A.; Sherrington, David C. |
| Journal of publication | Dalton Transactions |
| Year of publication | 2003 |
| Journal issue | 7 |
| Pages of publication | 1365 |
| a | 12.8885 ± 0.0001 Å |
| b | 15.478 ± 0.0002 Å |
| c | 22.8343 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4555.17 ± 0.09 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0548 |
| Residual factor for significantly intense reflections | 0.0388 |
| Weighted residual factors for significantly intense reflections | 0.0747 |
| Weighted residual factors for all reflections included in the refinement | 0.0809 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| 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. |
7012639.cif |
| 213973 | 2019-03-05 | cod/ Removed potentially copyrighted or irrelevant data items from 1289 entries. |
7012639.cif |
| 179830 | 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 7/01/26. |
7012639.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7012639.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7012639.cif |
| 3896 | 2010-12-08 | cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/. |
7012639.cif |
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