Information card for entry 7028047

Structure parameters

• Formula: C36 H50 Ca N4 O6
• 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 ų
• 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