Information card for entry 7028046

Structure parameters

• Formula: C32 H40 Cu N4 O5
• Calculated formula: C32 H40 Cu N4 O5
• 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: 9.169 ± 0.002 Å
• b: 13.41 ± 0.003 Å
• c: 14.35 ± 0.003 Å
• α: 65.93 ± 0.03°
• β: 73.23 ± 0.03°
• γ: 78.72 ± 0.03°
• Cell volume: 1536.3 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0609
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1315
• Weighted residual factors for all reflections included in the refinement: 0.1392
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No