Information card for entry 4109598

Structure parameters

• Formula: C60 H60 F24 N4 O6 P4
• Calculated formula: C60 H60 F24 N4 O6 P4
• SMILES: c1cc2ccc1C[n+]1ccc(cc1)c1cc[n+](cc1)Cc1ccc(cc1)C[n+]1ccc(cc1)c1cc[n+](cc1)C2.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O(c1cccc2c1cccc2OCCOCCOCC#C)CCOCCOCC#C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• 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: 10.163 ± 0.003 Å
• b: 12.669 ± 0.004 Å
• c: 14.245 ± 0.005 Å
• α: 99.963 ± 0.004°
• β: 107.12 ± 0.003°
• γ: 112.522 ± 0.003°
• Cell volume: 1532 ± 0.9 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: 0.0928
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1365
• Weighted residual factors for all reflections included in the refinement: 0.1551
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No