Information card for entry 4300241

Structure parameters

• Formula: C134 H206 Na6 O12
• Calculated formula: C134 H206 Na6 O12
• SMILES: C(c1c(c(C(C)(C)C)cc(c1)C(C)(C)C)[O]12[Na]34[O]=C(C5CCCCC5)C)(c5c(c(C(C)(C)C)cc(C(C)(C)C)c5)[O]56[Na]17[O]=C(C1CCCCC1)C)c1c(c(C(C)(C)C)cc(C(C)(C)C)c1)[O]31[Na]5([O]=C(C3CCCCC3)C)[O]3([Na]15[O]=C(C1CCCCC1)C)c1c(C(C)(C)C)cc(C(C)(C)C)cc1C(c1c(c(C(C)(C)C)cc(C(C)(C)C)c1)[O]71[Na]63[O]=C(C3CCCCC3)C)c3c(c(C(C)(C)C)cc(C(C)(C)C)c3)[O]45[Na]21[O]=C(C1CCCCC1)C
• 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: 24.1127 ± 0.0012 Å
• b: 24.1127 ± 0.0012 Å
• c: 37.981 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 19124.4 ± 1.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0795
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1469
• Weighted residual factors for all reflections included in the refinement: 0.166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No