Information card for entry 7115286

Structure parameters

• Formula: C37 H45 Na O3
• Calculated formula: C37 H45 Na O3
• SMILES: [Na]([C@]12[C@@H]3[C@H](c4c2cccc4)c2ccccc2[C@@H]3c2ccccc12)([O]1CCCCC1)([O]1CCCCC1)[O]1CCCCC1
• Title of publication: Monometalated tribenzotriquinacene: exo and endo coordination of sodium and potassium with a rigid bowl-shaped hydrocarbon anion
• Authors of publication: Jan Klett
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 7929
• a: 10.364 ± 0.002 Å
• b: 18.028 ± 0.002 Å
• c: 33.59 ± 0.003 Å
• α: 90.01 ± 0.02°
• β: 90.01 ± 0.02°
• γ: 93.4 ± 0.02°
• Cell volume: 6265 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0312
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.0838
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54188 Å
• Diffraction radiation type: CuKα
• Duplicate of: 7115284
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No