Information card for entry 1553422

Structure parameters

• Formula: C250 H238 F24 N18 O12 P4 Ru2
• Calculated formula: C190 H178 F24 N18 O12 P4 Ru2
• SMILES: Cc1cc2cc(C)c1c1cc[n]3c(c1)c1[n]4c(ccc1)c1[n]5ccc(c1)c1c(C)cc(OCc6ccc(nc6)c6nc(c7ccc(cn7)COc7cc(C)c(c(c7)C)c7cc[n]8c(c7)c7[n]9c(ccc7)c7[n](ccc(c7)c7c(C)cc(OCc%10ccc(nc%10)c%10nc(ccc%10)c%10ncc(cc%10)CO2)cc7C)[Ru]2789[n]8cc9c%10c(C)cc(OCCOCCCCCCOCCOc%11cc(c(c%12ccc%13[n](c%12)[Ru]%12345[n]3cc(c4c(C)cc(cc4C)OCCOCCCCCCOCCOc4cc(c(c5ccc([n]7c5)c5[n]2c(c8cc9)ccc5)c(c4)C)C)ccc3c2[n]%12c%13ccc2)c(c%11)C)C)cc%10C)ccc6)cc1C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].c1ccccc1.[P](F)(F)(F)(F)(F)[F-].c1ccccc1
• Title of publication: Conformations of large macrocycles and ring-in-ring complexes
• Authors of publication: Klosterman, Jeremy K.; Veliks, Janis; Frantz, Derik K.; Yasui, Yoshizumi; Loepfe, Michael; Zysman-Colman, Eli; Linden, Anthony; Siegel, Jay S.
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 6
• Pages of publication: 661
• a: 22.824 ± 0.001 Å
• b: 22.583 ± 0.001 Å
• c: 47.813 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 24644.5 ± 1.6 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 7
• Space group number: 48
• Hermann-Mauguin space group symbol: P n n n :2
• Hall space group symbol: -P 2ab 2bc
• Residual factor for all reflections: 0.175
• Residual factor for significantly intense reflections: 0.1536
• Weighted residual factors for significantly intense reflections: 0.4615
• Weighted residual factors for all reflections included in the refinement: 0.494
• Goodness-of-fit parameter for all reflections included in the refinement: 2.178
• Diffraction radiation wavelength: 0.8 Å
• Diffraction radiation type: synchrotronX-rays
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No