Information card for entry 7009140

Structure parameters

• Formula: C46 H44 Cd N6 O4
• Calculated formula: C46 H44 Cd N6 O4
• SMILES: [Cd]123(Oc4n(nc(c4C(=[O]1)C1CCCCC1)C)c1ccccc1)(Oc1n(nc(c1C(=[O]2)C1CCCCC1)C)c1ccccc1)[n]1cccc2c1c1c(ccc[n]31)cc2
• Title of publication: Novel bis(acylpyrazolonato)cadmium(II) derivatives and their reactivity toward aromatic and aliphatic N2-donor ligands
• Authors of publication: Pettinari, Claudio; Marchetti, Fabio; Cingolani, Augusto; Pettinari, Riccardo; Troyanov, Sergei I.; Drozdov, Andrei
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 5
• Pages of publication: 831
• a: 19.691 ± 0.004 Å
• b: 19.747 ± 0.004 Å
• c: 24.343 ± 0.007 Å
• α: 96.82 ± 0.03°
• β: 94.56 ± 0.03°
• γ: 119.71 ± 0.02°
• Cell volume: 8057 ± 4 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: 0.1984
• Residual factor for significantly intense reflections: 0.0902
• Weighted residual factors for significantly intense reflections: 0.2004
• Weighted residual factors for all reflections included in the refinement: 0.2366
• Goodness-of-fit parameter for all reflections included in the refinement: 0.826
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No