Information card for entry 4309267

Structure parameters

• Formula: C70 H82 Ba O14
• Calculated formula: C70 H82 Ba O14
• SMILES: [Ba]1234([O]5C(Cc6cccc([OH]1)c56)(C)C)([O]1C(Cc5cccc([OH]2)c15)(C)C)([O]1C(Cc2cccc([OH]3)c12)(C)C)[O]1C(C)(C)Cc2cccc(c12)[OH]4.[O-]c3cccc4CC(Oc34)(C)C.O1C(Cc2cccc(O)c12)(C)C.O1C(Cc2cccc([O-])c12)(C)C
• Title of publication: Synthesis of Homoleptic Barium Alkoxides and Aryloxides and Their Reactions with Al(CH3)3: a Convenient Route to Heterometallic Species
• Authors of publication: Józef Utko; Sławomir Szafert; Lucjan B. Jerzykiewicz; Piotr Sobota
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 5194 - 5196
• a: 20.147 ± 0.003 Å
• b: 14.825 ± 0.003 Å
• c: 21.798 ± 0.003 Å
• α: 90°
• β: 99.13 ± 0.02°
• γ: 90°
• Cell volume: 6428.1 ± 1.9 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0791
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.0736
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No