Information card for entry 4320902

Structure parameters

• Chemical name: [Ba(thd)2(THF)4]
• Formula: C38 H70 Ba O8
• Calculated formula: C38 H70 Ba O8
• SMILES: C(=[O]1)(C=C(C(C)(C)C)O[Ba]12([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)OC(=CC(=[O]2)C(C)(C)C)C(C)(C)C)C(C)(C)C
• Title of publication: Low-Melting, Mononuclear Tetrahydrofuran Complexes of M(2,2,6,6-tetramethylheptane-3,5-dionate)2 (M = Ba, Sr) and Related Analogues
• Authors of publication: Witold Paw; Thomas H. Baum; Kin-Chung Lam; Arnold L. Rheingold
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 2011 - 2014
• a: 19.9003 ± 0.0004 Å
• b: 9.5492 ± 0.0002 Å
• c: 23.6351 ± 0.0004 Å
• α: 90°
• β: 109.371 ± 0.001°
• γ: 90°
• Cell volume: 4237.17 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.1001
• Residual factor for significantly intense reflections: 0.0761
• Weighted residual factors for significantly intense reflections: 0.2062
• Weighted residual factors for all reflections included in the refinement: 0.2291
• Goodness-of-fit parameter for all reflections included in the refinement: 1.56
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No