Information card for entry 4330367

Structure parameters

• Formula: C44 H56 Ba In2 O8
• Calculated formula: C44 H56 Ba In2 O8
• SMILES: C[In](C)([O]1c2cccc3CC([O]4c23)(C)C)[O](c2cccc3CC([O]5c23)(C)C)[Ba]145236[O](c1cccc4CC([O]2c14)(C)C)[In](C)(C)[O]3c1cccc2CC([O]6c12)(C)C
• Title of publication: Synthesis of Functionalized Materials Using Aryloxo-Organometallic Compounds toward Spinel-like MM'2O4 (M = Ba2+, Sr2+; M' = In3+, Al3+) Double Oxides
• Authors of publication: Łukasz John; Magdalena Kosińska-Klähn; Lucjan B. Jerzykiewicz; Leszek Kępiński; Piotr Sobota
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 9820 - 9832
• a: 40.809 ± 0.008 Å
• b: 12.708 ± 0.004 Å
• c: 42.708 ± 0.009 Å
• α: 90°
• β: 91.08 ± 0.04°
• γ: 90°
• Cell volume: 22144 ± 9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0773
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1079
• Weighted residual factors for all reflections included in the refinement: 0.1173
• Goodness-of-fit parameter for all reflections included in the refinement: 0.781
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No