Information card for entry 4023550

Structure parameters

• Formula: C52 H68 F12 N2 O14 P2
• Calculated formula: C52 H68 F12 N2 O14 P2
• SMILES: O1c2ccc(OCc3cc4OCCOCCOCCOCCOc5cc(OCCOCCOCCOCCOc(c4)c3)cc(c5)C1)cc2CO.[n+]1(C)ccc(c2cc[n+](C)cc2)cc1.O=C(C)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: A New Functional Bis(m-phenylene)-32-crown-10-Based Cryptand Host for Paraquats
• Authors of publication: Adam M.-P. Pederson; Ryan C. Vetor; Mason A. Rouser; Feihe Huang; Carla Slebodnick; Daniel V. Schoonover; Harry W. Gibson
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 5570 - 5573
• a: 12.466 ± 0.002 Å
• b: 13.006 ± 0.003 Å
• c: 19.538 ± 0.003 Å
• α: 88.12 ± 0.017°
• β: 81.194 ± 0.014°
• γ: 61.642 ± 0.012°
• Cell volume: 2751.8 ± 0.9 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: 0.1704
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for significantly intense reflections: 0.1542
• Weighted residual factors for all reflections included in the refinement: 0.1849
• Goodness-of-fit parameter for all reflections included in the refinement: 0.853
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No