Information card for entry 7027262

Structure parameters

• Formula: C42 H60 Ba N4 O9
• Calculated formula: C42 H60 Ba N4 O9
• SMILES: [Ba]123456(Oc7n(nc(c7C(=[O]1)CC(C)(C)C)C)c1ccccc1)(Oc1n(nc(c1C(=[O]2)CC(C)(C)C)C)c1ccccc1)[O](C)CC[O]3CC[O]4CC[O]5CC[O]6C
• 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: 7.955 ± 0.002 Å
• b: 13.973 ± 0.003 Å
• c: 20.565 ± 0.005 Å
• α: 78.21 ± 0.03°
• β: 87.52 ± 0.02°
• γ: 77.08 ± 0.02°
• Cell volume: 2181 ± 0.9 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0695
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for all reflections: 0.0703
• Weighted residual factors for significantly intense reflections: 0.0617
• Goodness-of-fit parameter for all reflections: 0.667
• Goodness-of-fit parameter for significantly intense reflections: 0.736
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No