Information card for entry 4109595

Structure parameters

• Formula: C73 H83 F24 N13 O7 P4
• Calculated formula: C73 H83 F24 N13 O7 P4
• SMILES: O1c2cccc3c(OCCOCCOCCOCc4nnn(CCOCCOCC1)c4)cccc23.[n+]12Cc3ccc(C[n+]4ccc(c5cc[n+](Cc6ccc(C[n+]7ccc(c(cc1)cc2)cc7)cc6)cc5)cc4)cc3.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].N#CC.N#CC.N#CC.N#CC.N#CC.N#CC
• Title of publication: Structural and Co-conformational Effects of Alkyne-Derived Subunits in Charged Donor-Acceptor [2]Catenanes
• Authors of publication: Ognjen Š. Miljanić; William R. Dichtel; Saeed I. Khan; Shahab Mortezaei; James R. Heath; J. Fraser Stoddart
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 8236 - 8246
• a: 15.304 ± 0.007 Å
• b: 15.316 ± 0.007 Å
• c: 21.776 ± 0.014 Å
• α: 95.059 ± 0.007°
• β: 106.489 ± 0.007°
• γ: 116.953 ± 0.005°
• Cell volume: 4220 ± 4 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: 0.2035
• Residual factor for significantly intense reflections: 0.0762
• Weighted residual factors for significantly intense reflections: 0.1827
• Weighted residual factors for all reflections included in the refinement: 0.2387
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No