Information card for entry 4022872

Structure parameters

• Common name: cs537
• Formula: C47 H55 F12 N3 O14 P2
• Calculated formula: C47 H54 F12 N3 O14 P2
• SMILES: [P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O1c2cc3ccc2OCCOCCOCCOc2ccc(cc2OCCOCCOCC1)COC(=O)c1nc(C(=O)OC3)ccc1.OCC[n+]1ccc(cc1)c1cc[n+](cc1)CCO
• 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: 10.545 ± 0.003 Å
• b: 13.057 ± 0.003 Å
• c: 19.973 ± 0.006 Å
• α: 80.93 ± 0.02°
• β: 75.01 ± 0.03°
• γ: 71.65 ± 0.02°
• Cell volume: 2512.7 ± 1.2 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: 0.0956
• Residual factor for significantly intense reflections: 0.0683
• Weighted residual factors for significantly intense reflections: 0.1708
• Weighted residual factors for all reflections included in the refinement: 0.1841
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No