Information card for entry 4022877

Structure parameters

• Common name: cs629
• Formula: C33 H37 F6 K N O12 P
• Calculated formula: C33 H37 F6 K N O12 P
• SMILES: [K]1234567[O]8c9c%10[O]4CC[O]5CC[O]6CC[O]7c4c([O]3CC[O]2CC[O]1CC8)cc(cc4)COC(=O)c1nc(C(=O)OCc(c%10)cc9)ccc1.[P](F)(F)(F)(F)(F)[F-]
• 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: 9.4151 ± 0.001 Å
• b: 10.1706 ± 0.0011 Å
• c: 19.062 ± 0.002 Å
• α: 91.942 ± 0.009°
• β: 90.385 ± 0.009°
• γ: 98.19 ± 0.009°
• Cell volume: 1805.5 ± 0.3 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: 0.0817
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1184
• Weighted residual factors for all reflections included in the refinement: 0.1365
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No