Information card for entry 7119170

Structure parameters

• Formula: C132 H108 Cd4 N20 O12
• Calculated formula: C132 H108 Cd4 N20 O12
• SMILES: C1c2cc[n]3c(c2)c2[n]4ccc(c2)COc2ccc(cc2)C[N]2[Cd]567([N](=Cc8cccc(C=2)[n]78)Cc2ccc(cc2)OCc2cc[n]7c(c2)c2cc8cc[n]2[Cd]297([N]7Cc%10ccc(cc%10)OCc%10cc[n]%11c(c%12cc(COc%13ccc(C[N]%14=Cc%15cccc%16C=[N](Cc%17ccc(cc%17)OCc%17cc[n]6c(c6cc(COc%18ccc(C[N]9=Cc9cccc(C=7)[n]29)cc%18)cc[n]56)c%17)[Cd]34%14([n]%15%16)[OH2])cc%13)cc[n]%12[Cd]23%11([N](Cc4ccc(cc4)OC8)=Cc4cccc(C=[N]3Cc3ccc(cc3)O1)[n]24)[OH2])c%10)[OH2])[OH2]
• Title of publication: Post-synthetic modifications of cadmium-based knots and links
• Authors of publication: Thirumurugan Prakasam; Rana A. Bilbeisi; Matteo Lusi; John-Carl Olsen; Carlos Platas-Iglesias; Ali Trabolsi
• Journal of publication: Chem.Commun.
• Year of publication: 2016
• Journal volume: 52
• Pages of publication: 7398
• a: 31.093 ± 0.005 Å
• b: 34.507 ± 0.006 Å
• c: 24.271 ± 0.006 Å
• α: 90°
• β: 128.646 ± 0.004°
• γ: 90°
• Cell volume: 20339 ± 7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.4424
• Residual factor for significantly intense reflections: 0.283
• Weighted residual factors for significantly intense reflections: 0.4981
• Weighted residual factors for all reflections included in the refinement: 0.5455
• Goodness-of-fit parameter for all reflections included in the refinement: 1.447
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No