Information card for entry 7027261

Structure parameters

• Formula: C66 H86 Ba2 Cl6 N8 O12
• Calculated formula: C66 H86 Ba2 Cl6 N8 O12
• SMILES: [Ba]1234([O]5c6n(nc(c6C(=[O]1[Ba]165([O]3c3n(nc(c3C(=[O]41)CC(C)(C)C)C)c1ccccc1)(Oc1n(nc(c1C(=[O]6)CC(C)(C)C)C)c1ccccc1)([OH2])[OH2])CC(C)(C)C)C)c1ccccc1)(Oc1n(nc(c1C(=[O]2)CC(C)(C)C)C)c1ccccc1)([OH2])[OH2].ClC(Cl)Cl.ClC(Cl)Cl
• 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: 14.067 ± 0.003 Å
• b: 18.07 ± 0.004 Å
• c: 15.153 ± 0.003 Å
• α: 90°
• β: 108.34 ± 0.03°
• γ: 90°
• Cell volume: 3656.1 ± 1.5 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 6
• 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: 0.0635
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1091
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No