Information card for entry 1553426

Structure parameters

• Formula: C98 H98 Br2 F12 N16 O10 P2 Ru
• Calculated formula: C78 H68 Br2 F12 N6 O10 P2 Ru
• SMILES: [Ru]1234([n]5c(cc6cc(oc6c5)c5c(cc(Br)cc5C)C)c5[n]1c(ccc5)c1[n]2cc2oc(cc2c1)c1c(cc(Br)cc1C)C)[n]1c(cc2cc(oc2c1)c1c(cc(OCCOCCO)cc1C)C)c1[n]3c(ccc1)c1[n]4cc2oc(cc2c1)c1c(cc(OCCOCCO)cc1C)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Towards the molecular Borromean link with three unequal rings: double-threaded ruthenium(ii) ring-in-ring complexes
• Authors of publication: Veliks, Janis; Seifert, Helen M.; Frantz, Derik K.; Klosterman, Jeremy K.; Tseng, Jui-Chang; Linden, Anthony; Siegel, Jay S.
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 6
• Pages of publication: 667
• a: 14.556 ± 0.001 Å
• b: 24.668 ± 0.001 Å
• c: 26.949 ± 0.001 Å
• α: 90°
• β: 93.27 ± 0.01°
• γ: 90°
• Cell volume: 9660.8 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0797
• Residual factor for significantly intense reflections: 0.0693
• Weighted residual factors for significantly intense reflections: 0.2007
• Weighted residual factors for all reflections included in the refinement: 0.2072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.6916 Å
• Diffraction radiation type: synchrotronX-rays
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No