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Information card for entry 7115028
Preview
| Coordinates | 7115028.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C62 H94 Mg Mn2 O8 |
|---|---|
| Calculated formula | C62 H94 Mg Mn2 O8 |
| SMILES | C12C=CC=[CH]2[Mn]231(C1[CH]2=CC=C1)C1[CH]3=CC=C1.[O]1(CCCC1)[Mg]([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1.C1CCCO1.[CH]12=CC=CC1[Mn]123(C2[CH]1=CC=C2)C1[CH]3=CC=C1.C1CCCO1 |
| Title of publication | The first observation of the [Cp3Mn]– anion; structures of hexagonal [(η2-Cp)3MnK·1.5thf] and ion-separated [(η2-Cp)3Mn]2[Mg(thf)6]·2thf |
| Authors of publication | Bond, Andrew D.; Layfield, Richard A.; MacAllister, Judith A.; Rawson, Jeremy M.; Wright, Dominic S.; McPartlin, Mary |
| Journal of publication | Chemical Communications |
| Year of publication | 2001 |
| Journal issue | 19 |
| Pages of publication | 1956 |
| a | 25.0027 ± 0.0009 Å |
| b | 10.7118 ± 0.0006 Å |
| c | 24.0194 ± 0.001 Å |
| α | 90° |
| β | 112.56 ± 0.002° |
| γ | 90° |
| Cell volume | 5940.7 ± 0.5 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1046 |
| Residual factor for significantly intense reflections | 0.0778 |
| Weighted residual factors for significantly intense reflections | 0.2092 |
| Weighted residual factors for all reflections included in the refinement | 0.2314 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7115028.cif |
| 180264 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/50. |
7115028.cif |
| 118490 | 2014-06-30 | cif/ Adding structures of 7115027, 7115028 via cif-deposit CGI script. |
7115028.cif |
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Users of the data should acknowledge the original authors of the
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