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Information card for entry 4081065
Preview
| Coordinates | 4081065.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C40 H82 Cl10 Mg6 O8 |
|---|---|
| Calculated formula | C40 H82 Cl10 Mg6 O8 |
| SMILES | C(CCC)[Mg]1([Cl][Mg]23([Cl]1)([Cl][Mg]14([Cl][Mg]56([Cl][Mg](CCCC)([Cl]5)[O]5CCCC5)([Cl][Mg]([Cl]21)([Cl]3)([Cl]46)([O]1CCCC1)[O]1CCCC1)[O]1CCCC1)([O]1CCCC1)[O]1CCCC1)[O]1CCCC1)[O]1CCCC1 |
| Title of publication | A Single-Crystal Model for MgCl2–Electron Donor Support Materials: [Mg3Cl5(THF)4Bu]2(Bu =n-Butyl) |
| Authors of publication | Pirinen, Sami; Koshevoy, Igor O.; Denifl, Peter; Pakkanen, Tuula T. |
| Journal of publication | Organometallics |
| Year of publication | 2013 |
| Journal volume | 32 |
| Journal issue | 15 |
| Pages of publication | 4208 |
| a | 10.4247 ± 0.0005 Å |
| b | 10.5252 ± 0.0006 Å |
| c | 14.5981 ± 0.0008 Å |
| α | 90.267 ± 0.003° |
| β | 93.289 ± 0.003° |
| γ | 115.908 ± 0.003° |
| Cell volume | 1437.59 ± 0.14 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.1149 |
| Residual factor for significantly intense reflections | 0.059 |
| Weighted residual factors for significantly intense reflections | 0.0756 |
| Weighted residual factors for all reflections included in the refinement | 0.0868 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.997 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301831 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure. |
4081065.cif |
| 178699 | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/10. |
4081065.cif |
| 87984 | 2013-08-27 | cif/ Adding structures of 4081065 via cif-deposit CGI script. |
4081065.cif |
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Users of the data should acknowledge the original authors of the
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