Information card for entry 7052122

Structure parameters

• Formula: C62 H78 F12 N6 O14 P2
• Calculated formula: C62 H78 F12 N6 O14 P2
• SMILES: C(=O)(CCC[n+]1ccc(c2cc[n+](CCCC(=O)O)cc2)cc1)O.[P](F)(F)(F)(F)(F)[F-].N#CC.N#CC.O1CCOCCOc2c3cccc(OCCOCCOCCOCCOc4c5cccc(OCCOCC1)c5ccc4)c3ccc2.[P](F)(F)(F)(F)(F)[F-].N#CC.N#CC
• 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: 11.7067 ± 0.0011 Å
• b: 12.1212 ± 0.0011 Å
• c: 13.9127 ± 0.0013 Å
• α: 94.769 ± 0.006°
• β: 110.295 ± 0.006°
• γ: 109.052 ± 0.006°
• Cell volume: 1706.7 ± 0.3 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: 0.0953
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.1261
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No