Information card for entry 4103838

Structure parameters

• Formula: C130 H144 F36 N16 O36 P4 Pd2 S4
• Calculated formula: C130 H144 F36 N16 O36 P4 Pd2 S4
• SMILES: c1c2c3c4c[n]1[Pd]1([NH2]CC[NH2]1)[n]1cc5c6c7c(c[n+](C[n+]8cc9c%10c%11c(c[n](cc%11cc9)[Pd]9([n]%11cc%12c%13c%14c(c[n+](C[n+]%15cc(c3c(cc2)c%15)cc4)cc%14cc%12)ccc%13c%11)[NH2]CC[NH2]9)ccc%10c8)cc7cc5)ccc6c1.[P](F)(F)(F)(F)(F)[F-].FC(F)(F)S(=O)(=O)[O-].N#CC.O(c1ccc(OCCOCCOCCOCCOc2ccc(cc2)O2)cc1)CCOCCOCCOCC2.[P](F)(F)(F)(F)(F)[F-].C(F)(F)(F)S(=O)(=O)[O-].CC#N.O.O.[P](F)(F)(F)(F)(F)[F-].FC(F)(F)S(=O)(=O)[O-].N#CC.O(c1ccc(OCCOCCOCCOCCOc2ccc(cc2)O2)cc1)CCOCCOCCOCC2.[P](F)(F)(F)(F)(F)[F-].S(=O)(=O)(C(F)(F)F)[O-].CC#N.O.O
• Title of publication: A New Doubly Interlocked [2]Catenane
• Authors of publication: Carlos Peinador; Víctor Blanco; José M. Quintela
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 920 - 921
• a: 44.661 ± 0.005 Å
• b: 13.57 ± 0.005 Å
• c: 29.304 ± 0.005 Å
• α: 90 ± 0.005°
• β: 114.204 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 16198 ± 7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2033
• Residual factor for significantly intense reflections: 0.1182
• Weighted residual factors for significantly intense reflections: 0.3223
• Weighted residual factors for all reflections included in the refinement: 0.391
• Goodness-of-fit parameter for all reflections included in the refinement: 1.281
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No