Information card for entry 7150075

Structure parameters

• Common name: [K-trans24c8][PF6]
• Formula: C28 H36 F6 K O12 P
• Calculated formula: C28 H36 F6 K O12 P
• SMILES: [K]12345678[O]9c%10cc(C(=O)OC)ccc%10[O]7CC[O]6CC[O]5CC[O]4c4cc(ccc4[O]3CC[O]2CC[O]1CC9)C(OC)=[O][K]1234567[O]9c%10cc(C(=O)OC)ccc%10[O]7CC[O]6CC[O]5CC[O]4c4cc(ccc4[O]3CC[O]2CC[O]1CC9)C(OC)=[O]8.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Regioselective routes to disubstituted dibenzo crown ethers and their complexations.
• Authors of publication: Gibson, Harry W.; Wang, Hong; Bonrad, Klaus; Jones, Jason W.; Slebodnick, Carla; Zackharov, Lev N.; Rheingold, Arnold L.; Habenicht, Bradley; Lobue, Peter; Ratliff, Amy E.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2005
• Journal volume: 3
• Journal issue: 11
• Pages of publication: 2114 - 2121
• a: 16.84 ± 0.002 Å
• b: 19.447 ± 0.003 Å
• c: 19.41 ± 0.002 Å
• α: 90°
• β: 91.429 ± 0.011°
• γ: 90°
• Cell volume: 6354.6 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0756
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1704
• Weighted residual factors for all reflections included in the refinement: 0.1926
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No