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Information card for entry 7028047
Preview
Coordinates | 7028047.cif |
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Original paper (by DOI) | HTML |
Formula | C36 H50 Ca N4 O6 |
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Calculated formula | C36 H50 Ca N4 O6 |
SMILES | [Ca]12([O]=C(c3c(n(nc3C)c3ccccc3)O1)CC(C)(C)C)(Oc1n(nc(c1C(=[O]2)CC(C)(C)C)C)c1ccccc1)([OH]CC)[OH]CC |
Title of publication | Copper and calcium complexes with the anionic O2-donor 4-tert-butylacetyl-3-methyl-1-phenylpyrazol-5-onato (Q−). Influence of hydrogen-bond interactions on lattice architecture in the crystal structures of [CuQ2(H2O)] and [CaQ2(EtOH)2] |
Authors of publication | Marchetti, Fabio; Pettinari, Claudio; Cingolani, Augusto; Leonesi, Dante; Drozdov, Andrei; Troyanov, Sergei I. |
Journal of publication | Journal of the Chemical Society, Dalton Transactions |
Year of publication | 1998 |
Journal issue | 19 |
Pages of publication | 3325 |
a | 9.652 ± 0.002 Å |
b | 11.476 ± 0.002 Å |
c | 16.828 ± 0.003 Å |
α | 97.51 ± 0.03° |
β | 100.22 ± 0.03° |
γ | 90.1 ± 0.03° |
Cell volume | 1818.1 ± 0.6 Å3 |
Cell temperature | 160 ± 2 K |
Ambient diffraction temperature | 160 ± 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 | 0.0566 |
Residual factor for significantly intense reflections | 0.0387 |
Weighted residual factors for all reflections | 0.1243 |
Weighted residual factors for significantly intense reflections | 0.089 |
Goodness-of-fit parameter for all reflections | 0.926 |
Goodness-of-fit parameter for significantly intense reflections | 1.029 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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Users of the data should acknowledge the original authors of the
structural data.