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Information card for entry 7041818
Preview
| Coordinates | 7041818.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C62 H92 Ca2 N4 O2 |
|---|---|
| Calculated formula | C62 H92 Ca2 N4 O2 |
| SMILES | [Ca]12([O](CC)[Ca]3([O]2CC)N(C(=CC(=[N]3c2c(C(C)C)cccc2C(C)C)C)C)c2c(C(C)C)cccc2C(C)C)[N](=C(C=C(N1c1c(C(C)C)cccc1C(C)C)C)C)c1c(C(C)C)cccc1C(C)C |
| Title of publication | β-Diketiminate calcium hydride complexes: the importance of solvent effects. |
| Authors of publication | Causero, Andrea; Ballmann, Gerd; Pahl, Jürgen; Färber, Christian; Intemann, Julia; Harder, Sjoerd |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2017 |
| Journal volume | 46 |
| Journal issue | 6 |
| Pages of publication | 1822 - 1831 |
| a | 12.2642 ± 0.0003 Å |
| b | 15.2818 ± 0.0003 Å |
| c | 16.5278 ± 0.0003 Å |
| α | 90° |
| β | 103.457 ± 0.002° |
| γ | 90° |
| Cell volume | 3012.58 ± 0.11 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 | 0.0473 |
| Residual factor for significantly intense reflections | 0.044 |
| Weighted residual factors for significantly intense reflections | 0.1149 |
| Weighted residual factors for all reflections included in the refinement | 0.1181 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301850 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/04/ Each referenced PubChem compound corresponds to the full crystal structure. |
7041818.cif |
| 193800 | 2017-03-05 | cif/ Updating files of 7041815, 7041816, 7041817, 7041818, 7041819, 7041820, 7041821 Original log message: Adding full bibliography for 7041815--7041821.cif. |
7041818.cif |
| 190898 | 2017-01-25 | cif/ Adding structures of 7041815, 7041816, 7041817, 7041818, 7041819, 7041820, 7041821 via cif-deposit CGI script. |
7041818.cif |
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Users of the data should acknowledge the original authors of the
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