Information card for entry 7159794

Structure parameters

• Chemical name: Potassium 2,6-dimethylBis(imino)acenaphthene 18-Crown-6
• Formula: C44 H58 K N2 O8
• Calculated formula: C44 H58 K N2 O8
• SMILES: [K]123456([O]7CC[O]1CC[O]4CC[O]3CC[O]5CC[O]2CC7)[N](=C1C(=[N]6c2c(cccc2C)C)c2c3c1cccc3ccc2)c1c(cccc1C)C.O(CCOC)C
• Title of publication: α-Diimine-mediated C-H functionalization of arenes for aryl-aryl cross-coupling reactions.
• Authors of publication: Babaguchi, Kotono; Bedi, Deepika; Chacon-Teran, Miguel A; Findlater, Michael
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 12
• Pages of publication: 2389 - 2394
• a: 16.87115 ± 0.00015 Å
• b: 14.15084 ± 0.00013 Å
• c: 17.71183 ± 0.00018 Å
• α: 90°
• β: 90.5169 ± 0.0009°
• γ: 90°
• Cell volume: 4228.37 ± 0.07 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.0502
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1262
• Weighted residual factors for all reflections included in the refinement: 0.1278
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No