Information card for entry 4022874

Structure parameters

• Common name: cs613
• Formula: C33 H41 F6 N2 O12 P
• Calculated formula: C33 H41 F6 N2 O12 P
• SMILES: [P](F)(F)(F)(F)(F)[F-].O1c2c3OCCOCCOCCOc4c(OCCOCCOCC1)ccc(c4)COC(=O)c1nc(C(=O)OCc(c3)cc2)ccc1.[NH4+]
• 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: 9.6495 ± 0.0017 Å
• b: 10.9594 ± 0.0015 Å
• c: 17.261 ± 0.003 Å
• α: 93.1 ± 0.012°
• β: 95.003 ± 0.014°
• γ: 97.215 ± 0.013°
• Cell volume: 1800.1 ± 0.5 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: 0.0909
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1114
• Weighted residual factors for all reflections included in the refinement: 0.1259
• Goodness-of-fit parameter for all reflections included in the refinement: 0.939
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No