Information card for entry 7027263

Structure parameters

• Formula: C62 H60 Ba N8 O4
• Calculated formula: C62 H60 Ba N8 O4
• SMILES: [Ba]1234(Oc5c(c(C)nn5c5ccccc5)C(CC(C)(C)C)=[O]1)(Oc1c(c(C)nn1c1ccccc1)C(CC(C)(C)C)=[O]2)([n]1c2c(ccc1)ccc1c2[n]3ccc1)[n]1cccc2c1c1[n]4cccc1cc2.c1ccccc1
• 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: 22.025 ± 0.006 Å
• b: 13.83 ± 0.004 Å
• c: 18.302 ± 0.005 Å
• α: 90°
• β: 102.42 ± 0.03°
• γ: 90°
• Cell volume: 5444 ± 3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0609
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for all reflections: 0.078
• Weighted residual factors for significantly intense reflections: 0.0634
• Goodness-of-fit parameter for all reflections: 0.817
• Goodness-of-fit parameter for significantly intense reflections: 0.901
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No