Information card for entry 4022876

Structure parameters

• Common name: cs609
• Formula: C33 H37 F6 K N O12 P
• Calculated formula: C33 H37 F6 K N O12 P
• SMILES: [K]1234567([F]P(F)(F)([F]1)([F]2)F)[O]1c2c8OCCOCC[O]6CC[O]7c6c([O]5CC[O]4CC[O]3CC1)ccc(c6)COC(=O)c1nc(C(=O)OCc(c8)cc2)ccc1
• Title of publication: Isomeric 2,6-Pyridino-Cryptands Based on Dibenzo-24-crown-8
• Authors of publication: Harry W. Gibson; Hong Wang; Carla Slebodnick; Joseph Merola; W. Scott Kassel; Arnold L. Rheingold
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 3381 - 3393
• a: 10.5112 ± 0.0015 Å
• b: 12.934 ± 0.002 Å
• c: 14.7845 ± 0.0019 Å
• α: 79.34 ± 0.013°
• β: 87.826 ± 0.011°
• γ: 66.575 ± 0.015°
• Cell volume: 1811.1 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1362
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.1228
• Goodness-of-fit parameter for all reflections included in the refinement: 0.925
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No