Information card for entry 4309270

Structure parameters

• Formula: C75 H120 Al4 Ba2 O12
• Calculated formula: C75 H120 Al4 Ba2 O12
• SMILES: [Ba]12([O]3C(Cc4cccc([O]1[Al](C)(C)C)c34)(C)C)([O]1C(Cc3cccc([O]2[Al](C)(C)C)c13)(C)C)([O]1CCCC1)[O]1CCCC1.c1(ccccc1)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: 10.698 ± 0.003 Å
• b: 38.025 ± 0.006 Å
• c: 10.968 ± 0.003 Å
• α: 90°
• β: 97.99 ± 0.03°
• γ: 90°
• Cell volume: 4418.4 ± 1.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1105
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.1323
• Weighted residual factors for all reflections included in the refinement: 0.145
• Goodness-of-fit parameter for all reflections included in the refinement: 0.931
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No