Information card for entry 4109596

Structure parameters

• Formula: C76 H84 F24 N10 O8 P4
• Calculated formula: C76 H84 F24 N10 O8 P4
• SMILES: [n+]12Cc3ccc(C[n+]4ccc(c5cc[n+](Cc6ccc(C[n+]7ccc(c(cc1)cc2)cc7)cc6)cc5)cc4)cc3.O1c2c3cccc(OCCOCCOCCOCC#CC#CCOCCOCCOCC1)c3ccc2.[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: 13.69 ± 0.002 Å
• b: 13.848 ± 0.002 Å
• c: 24.046 ± 0.004 Å
• α: 84.815 ± 0.002°
• β: 85.732 ± 0.002°
• γ: 67.626 ± 0.003°
• Cell volume: 4194.2 ± 1.1 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: 0.0988
• Residual factor for significantly intense reflections: 0.0763
• Weighted residual factors for significantly intense reflections: 0.2042
• Weighted residual factors for all reflections included in the refinement: 0.2218
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No