Information card for entry 4339294

Structure parameters

• Formula: C18 H30 F6 K N2 O4 P
• Calculated formula: C18 H30 F6 K N2 O4 P
• SMILES: [K]123456([O]7CC[N]4(CC[O]3CC[O]2CC[O]1CC7)c1c([N]5(C)C)cccc1)[F][P]([F]6)(F)(F)(F)F
• Title of publication: Wurster's crowns: a comparative study of ortho- and para-phenylenediamine-containing macrocyclic receptors.
• Authors of publication: Sibert, John W.; Forshee, Philip B.; Hundt, Greg R.; Sargent, Andrew L.; Bott, Simon G.; Lynch, Vincent
• Journal of publication: Inorganic chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 25
• Pages of publication: 10913 - 10925
• a: 9.815 ± 0.002 Å
• b: 11.75 ± 0.002 Å
• c: 12.481 ± 0.003 Å
• α: 62.83 ± 0.03°
• β: 80.69 ± 0.03°
• γ: 65.93 ± 0.03°
• Cell volume: 1168.7 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0639
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for all reflections: 0.1711
• Weighted residual factors for significantly intense reflections: 0.1631
• Goodness-of-fit parameter for all reflections: 1.023
• Goodness-of-fit parameter for significantly intense reflections: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No