Information card for entry 4032722

Structure parameters

• Formula: C50 H59 F12 N3 O14 P2
• Calculated formula: C47 H53 F12 N3 O13 P2
• SMILES: [P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O1c2c3OCCOCCOCCOCCOc4c(OCCOCCOCC1)ccc(c4)COC(=O)c1nc(C(=O)OCc(c3)cc2)ccc1.[n+]12ccccc1c1[n+](cccc1)CC2
• Title of publication: The Long and the Short of It: Regiospecific Syntheses of Isomers of Dicarbomethoxydibenzo-27-crown-9 and Binding Abilities of Their Pyridyl Cryptands.
• Authors of publication: Pederson, Adam M.-P.; Price, Jr, Terry L; Slebodnick, Carla; Schoonover, Daniel V.; Gibson, Harry W.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 16
• Pages of publication: 8489 - 8496
• a: 20.989 ± 0.0005 Å
• b: 21.5927 ± 0.0006 Å
• c: 23.4837 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10643 ± 0.5 ų
• Cell temperature: 100.05 ± 0.1 K
• Ambient diffraction temperature: 100.05 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1744
• Residual factor for significantly intense reflections: 0.1245
• Weighted residual factors for significantly intense reflections: 0.3188
• Weighted residual factors for all reflections included in the refinement: 0.3567
• Goodness-of-fit parameter for all reflections included in the refinement: 1.212
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No