Information card for entry 4315835

Structure parameters

• Formula: C70 H110 Al2 Na2 O7
• Calculated formula: C70 H110 Al2 Na2 O7
• SMILES: [Al]12([O]3c4c(C(c5cc(cc(c5[O]2[Na]2([O]5[Al]6([O]12[Na]3([O]6c1c(cc(cc1C(c1cc(cc(C(C)(C)C)c15)C(C)(C)C)C)C(C)(C)C)C(C)(C)C)[O]1CCCC1)C)[O]1CCCC1)C(C)(C)C)C(C)(C)C)C)cc(cc4C(C)(C)C)C(C)(C)C)C
• Title of publication: Bulky Bisphenol Ligand-Supported Aluminum-Sodium Inverse Crown Ether Complex
• Authors of publication: Jincai Wu; Xiaobo Pan; Ning Tang; Chu-Chieh Lin
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 5362 - 5364
• a: 26.3441 ± 0.0018 Å
• b: 11.1824 ± 0.0008 Å
• c: 25.9131 ± 0.0019 Å
• α: 90°
• β: 108.869 ± 0.004°
• γ: 90°
• Cell volume: 7223.5 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1476
• Residual factor for significantly intense reflections: 0.0726
• Weighted residual factors for significantly intense reflections: 0.1962
• Weighted residual factors for all reflections included in the refinement: 0.2667
• Goodness-of-fit parameter for all reflections included in the refinement: 0.831
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No