Information card for entry 7150073

Structure parameters

• Formula: C28 H36 F6 K O12 P
• Calculated formula: C28 H36 F6 K O12 P
• SMILES: [K]12345678[O]9c%10c([O]7CC[O]6CC[O]5CC[O]4c4c([O]3CC[O]2CC[O]1CC9)ccc(c4)C(=[O]8)OC)cc(cc%10)C(=O)OC.[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: 10.3429 ± 0.0007 Å
• b: 12.6823 ± 0.0009 Å
• c: 13.1381 ± 0.0009 Å
• α: 83.774 ± 0.001°
• β: 72.711 ± 0.001°
• γ: 77.938 ± 0.001°
• Cell volume: 1607.17 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0466
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No