Information card for entry 7124117

Structure parameters

• Chemical name: (2,5,8,10,13,16,17,20,23-nonaoxabicyclo[7.7.7]tricosane)-natrium tetrakis(3,5-bis(trifluoromethyl)phenyl)borate
• Formula: C46 H38 B F24 Na O9
• Calculated formula: C46 H38 B F24 Na O9
• SMILES: c1(cc(cc(c1)C(F)(F)F)C(F)(F)F)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.[O]12C3[O]4CC[O]5CC[O]6C7[O]8CC[O]9CC[O]3[Na]3245689[O](CC1)CC[O]37
• Title of publication: Self-templated synthesis of an orthoformate in,in-cryptand and its bridgehead inversion by dynamic covalent exchange
• Authors of publication: Löw, Henrik; Mena-Osteritz, Elena; von Delius, Max
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 13.139 ± 0.0003 Å
• b: 17.7561 ± 0.0003 Å
• c: 21.7663 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5078.02 ± 0.19 ų
• Cell temperature: 149.95 ± 0.1 K
• Ambient diffraction temperature: 149.95 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0651
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.1049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No