Information card for entry 4300233

Structure parameters

• Formula: C112.67 H175.34 Na6 O12.66
• Calculated formula: C112.64 H175.28 Na6 O12.66
• SMILES: [Na]12([O]34[Na]5([O]67[Na]8([O]1(c1c(C(c9c3c(C(C)(C)C)cc(C(C)(C)C)c9)c3c6c(C(C)(C)C)cc(C(C)(C)C)c3)cc(cc1C(C)(C)C)C(C)(C)C)[Na]1([O]38[Na]7([O]65[Na]4([O]21c1c(C(c2c3c(C(C)(C)C)cc(C(C)(C)C)c2)c2c6c(C(C)(C)C)cc(C(C)(C)C)c2)cc(cc1C(C)(C)C)C(C)(C)C)[O]1CCCC1)[O]1CCCC1)[O]1CCCC1)[O]1CCCC1)[O]1CCCC1)[O]1CCCC1.O1CCCC1
• Title of publication: Alkali Salts of C3-Symmetric, Linked Aryloxides: Selective Binding of Substrates with Metal Aggregates
• Authors of publication: Maarten B. Dinger; Michael J. Scott
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 1238 - 1254
• a: 14.3125 ± 0.0002 Å
• b: 18.2525 ± 0.0004 Å
• c: 21.9963 ± 0.0004 Å
• α: 90°
• β: 93.497 ± 0.001°
• γ: 90°
• Cell volume: 5735.59 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1152
• Residual factor for significantly intense reflections: 0.0731
• Weighted residual factors for significantly intense reflections: 0.2002
• Weighted residual factors for all reflections included in the refinement: 0.235
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No