Information card for entry 7052121

Structure parameters

• Formula: C54 H66 F12 N2 O14 P2
• Calculated formula: C55 H66 F12 N2 O14 P2
• Title of publication: Temperature-, molar ratio- and counterion-effects on the crystal growth of bipyridinium-bis(alkylcarboxylic acid)?crown ether pseudorotaxanes
• Authors of publication: Mezei, Gellert; Kampf, Jeff W.; Pecoraro, Vincent L.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2007
• Journal volume: 31
• Journal issue: 3
• Pages of publication: 439
• a: 10.405 ± 0.002 Å
• b: 11.148 ± 0.002 Å
• c: 14.021 ± 0.003 Å
• α: 69.539 ± 0.003°
• β: 81.494 ± 0.003°
• γ: 74.025 ± 0.003°
• Cell volume: 1462.5 ± 0.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0748
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1653
• Weighted residual factors for all reflections included in the refinement: 0.1782
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No