Information card for entry 7717943

Structure parameters

• Formula: C78 H100 K2 N6 O2 S
• Calculated formula: C78 H100 K2 N6 O2 S
• Title of publication: Low-coordinate potassium alkoxide – an efficient trap for arenes: the role of ηn non-covalent bonding in substrate activation for C–H bond metalation
• Authors of publication: Selikhov, Alexander N.; Nelyubina, Yulia V.; Aysin, Rinat R.; Trifonov, Alexander A.
• Journal of publication: Dalton Transactions
• Year of publication: 2025
• Journal volume: 54
• Journal issue: 11
• Pages of publication: 4503 - 4517
• a: 9.5095 ± 0.0017 Å
• b: 13.644 ± 0.002 Å
• c: 16.946 ± 0.003 Å
• α: 113.687 ± 0.004°
• β: 92.326 ± 0.004°
• γ: 105.616 ± 0.004°
• Cell volume: 1911.4 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1643
• Residual factor for significantly intense reflections: 0.0788
• Weighted residual factors for significantly intense reflections: 0.1895
• Weighted residual factors for all reflections included in the refinement: 0.2451
• Goodness-of-fit parameter for all reflections included in the refinement: 0.897
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No