Information card for entry 4023589

Structure parameters

• Formula: C42 H56 F12 N2 O12 P2
• Calculated formula: C42 H56 F12 N2 O12 P2
• SMILES: [P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O1c2c(OCCOCCOCCOCCOc3c(OCCOCCOCCOCC1)ccc(c3)CO)ccc(c2)CO.[n+]12ccccc1c1[n+](cccc1)CC2
• Title of publication: Syntheses of cis- and trans-Dibenzo-30-Crown-10 Derivatives via Regioselective Routes and Their Complexations with Paraquat and Diquat
• Authors of publication: Chunlin He; Zuming Shi; Qizhong Zhou; Shijun Li; Ning Li; Feihe Huang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 5872 - 5880
• a: 11.3885 ± 0.0013 Å
• b: 18.885 ± 0.002 Å
• c: 22.602 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4861 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1361
• Residual factor for significantly intense reflections: 0.0715
• Weighted residual factors for significantly intense reflections: 0.1757
• Weighted residual factors for all reflections included in the refinement: 0.2
• Goodness-of-fit parameter for all reflections included in the refinement: 0.878
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No