Information card for entry 7115285

Structure parameters

• Formula: C37 H45 K O3
• Calculated formula: C37 H45 K O3
• SMILES: [K]([O]1CCCCC1)([O]1CCCCC1)[O]1CCCCC1.[C-]12C3[C@@H](c4ccccc14)c1ccccc1[C@H]3c1ccccc21
• 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: 16.783 ± 0.002 Å
• b: 12.416 ± 0.002 Å
• c: 15.368 ± 0.002 Å
• α: 90°
• β: 102.75 ± 0.02°
• γ: 90°
• Cell volume: 3123.4 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0202
• Residual factor for significantly intense reflections: 0.0201
• Weighted residual factors for significantly intense reflections: 0.0485
• Weighted residual factors for all reflections included in the refinement: 0.0486
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 1.54188 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No