Information card for entry 4102402

Structure parameters

• Formula: C524 H534 Cu4 F24 N52 O30 P4 Zn2
• Calculated formula: C524 H534 Cu4 F24 N52 O30 P4 Zn2
• SMILES: c12ccc(cc2)c2[n]3c4c5c6ccc(c7ccc(cc7)OCCOCCOCCOCCOCCO1)[n]5[Cu]13[n]3c5ccc7c(c5ccc3c3ccc(c[n]13)c1cn(CCCOc3ccc(cc3)C(c3ccc(cc3)C(C)(C)C)(c3ccc(cc3)C(C)(C)C)c3ccc(cc3)C(C)(C)C)nn1)ccc1c3ccc(c[n]3[Cu]3([n]5c8c9c%10c(nc%11c(cc%12c(c%11)nc%11c%13C(=c%14ccc%15C(=c%16c%17c(c%18=C(c%19ccc%20=C(c(c%11n%12)n%13[Zn]([OH2])(n%16%18)([n]%14%15)[n]%19%20)c%11cc(cc(c%11)C(C)(C)C)C(C)(C)C)c%11cc(cc(c%11)C(C)(C)C)C(C)(C)C)nc%11cc%12c(cc%11n%17)nc%11c%13c%14c%15c(c%11n%12)ccc%11c%12ccc(cc%12)OCCOCCOCCOCCOCCOc%12ccc(cc%12)c(cc%13)[n]%14[Cu]%12([n]%15%11)[n]%11c%13ccc%14c(c%13ccc%11c%11ccc(c[n]%12%11)c%11cn(CCCOc%12ccc(cc%12)C(c%12ccc(cc%12)C(C)(C)C)(c%12ccc(cc%12)C(C)(C)C)c%12ccc(cc%12)C(C)(C)C)nn%11)ccc%11c%12ccc(c[n]%12[Cu]%12([n]%13c%15c%16c%17c(nc%18cc%19c(cc%18n%17)nc%17c%18=C(c%20ccc%21C(=c%22c%23c(c%24C(=c%25ccc%26=C(c(c%17n%19)[n]%18[Zn]([OH2])([n]%22%24)(n%25%26)n%20%21)c%17cc(cc(c%17)C(C)(C)C)C(C)(C)C)c%17cc(cc(c%17)C(C)(C)C)C(C)(C)C)nc%17cc%18c(cc%17n%23)nc(c6n%18)c4cc2)c2cc(cc(c2)C(C)(C)C)C(C)(C)C)c2cc(cc(c2)C(C)(C)C)C(C)(C)C)c2c%15[n]%12c(c4ccc(cc4)OCCOCCOCCOCCOCCOc4ccc(c%13cc%16)cc4)cc2)[n]%14%11)c2cn(CCCOc4ccc(cc4)C(c4ccc(cc4)C(C)(C)C)(c4ccc(cc4)C(C)(C)C)c4ccc(cc4)C(C)(C)C)nn2)c2cc(cc(c2)C(C)(C)C)C(C)(C)C)c2cc(cc(c2)C(C)(C)C)C(C)(C)C)n%10)c2c8[n]3c(c3ccc(cc3)OCCOCCOCCOCCOCCOc3ccc(c5cc9)cc3)cc2)[n]71)c1cn(CCCOc2ccc(cc2)C(c2ccc(cc2)C(C)(C)C)(c2ccc(cc2)C(C)(C)C)c2ccc(cc2)C(C)(C)C)nn1.[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-]
• Title of publication: Templated Synthesis of Cyclic [4]Rotaxanes Consisting of Two Stiff Rods Threaded through Two Bis-macrocycles with a Large and Rigid Central Plate as Spacer
• Authors of publication: Jean-Paul Collin; Fabien Durola; Julien Frey; Valérie Heitz; Felipe Reviriego; Jean-Pierre Sauvage; Yann Trolez; Kari Rissanen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 6840 - 6850
• a: 15.9812 ± 0.0019 Å
• b: 27.908 ± 0.004 Å
• c: 34.355 ± 0.004 Å
• α: 70.843 ± 0.005°
• β: 79.695 ± 0.006°
• γ: 73.704 ± 0.006°
• Cell volume: 13829 ± 3 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2505
• Residual factor for significantly intense reflections: 0.122
• Weighted residual factors for significantly intense reflections: 0.3031
• Weighted residual factors for all reflections included in the refinement: 0.357
• Goodness-of-fit parameter for all reflections included in the refinement: 0.821
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No