Information card for entry 7027264

Structure parameters

• Formula: C41 H49 Ba N8 O4
• Calculated formula: C41 H49 Ba N8 O4
• Title of publication: New co-ordination compounds derived from barium(II) and the anionic 4-tert-butylacetyl-3-methyl-1-phenylpyrazol-5-onate ligand (Q−). Crystal and molecular structure of [Ba2Q4(H2O)4], [Ba2Q4(Him)4], [BaQ2(tetraglyme)] (tetraglyme = 2,5,8,11,14-pentaoxapentadecane) and [BaQ2(phen)2]
• Authors of publication: Pettinari, Claudio; Marchetti, Fabio; Cingolani, Augusto; Leonesi, Dante; Troyanov, Sergei; Drozdov, Andrei
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1999
• Journal issue: 10
• Pages of publication: 1555
• a: 13.467 ± 0.002 Å
• b: 16.232 ± 0.002 Å
• c: 18.73 ± 0.003 Å
• α: 90°
• β: 98.09 ± 0.02°
• γ: 90°
• Cell volume: 4053.6 ± 1 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0388
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for all reflections: 0.0823
• Weighted residual factors for significantly intense reflections: 0.0754
• Goodness-of-fit parameter for all reflections: 1.045
• Goodness-of-fit parameter for significantly intense reflections: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No