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Information card for entry 7041821
Preview
| Coordinates | 7041821.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C40 H70 Ca N4 O Si2 |
|---|---|
| Calculated formula | C40 H70 Ca N4 O Si2 |
| SMILES | [Ca]1([O]2CCN(CC2)C)([N](c2c(cccc2C(C)C)C(C)C)=C(C=C(N1c1c(C(C)C)cccc1C(C)C)C)C)N([Si](C)(C)C)[Si](C)(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 | 11.3005 ± 0.0001 Å |
| b | 20.2024 ± 0.0002 Å |
| c | 39.1907 ± 0.0002 Å |
| α | 102.344 ± 0.001° |
| β | 90.19 ± 0.001° |
| γ | 90.346 ± 0.001° |
| Cell volume | 8740.03 ± 0.13 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0436 |
| Residual factor for significantly intense reflections | 0.0396 |
| Weighted residual factors for significantly intense reflections | 0.1051 |
| Weighted residual factors for all reflections included in the refinement | 0.1085 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| 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. |
7041821.cif |
| 202518 | 2017-11-02 | cif/7 Fixing some Z values and formulae |
7041821.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. |
7041821.cif |
| 190898 | 2017-01-25 | cif/ Adding structures of 7041815, 7041816, 7041817, 7041818, 7041819, 7041820, 7041821 via cif-deposit CGI script. |
7041821.cif |
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