Information card for entry 4131902

Structure parameters

• Formula: C184 H132 F36 N12 O34 Sm4
• Calculated formula: C184 H132 F36 N12 O34 Sm4
• SMILES: c1(ccccc1)[C@@H]1[N]2[Sm]345678([N]9=C(OC[C@@H]9c9ccccc9)c9[n]3c(C=2OC1)ccc9)[O]=C(c1cc(ccc1)C1C=C(C(F)(F)F)O[Sm]239%10([N]%11=C(c%12[n]2c(C2=[N]3[C@@H](c3ccccc3)CO2)ccc%12)OC[C@@H]%11c2ccccc2)([O]=1)([O]=C(C=C(C(F)(F)F)O9)c1cc(ccc1)C(C=C(O6)C(F)(F)F)=[O]5)[O]=C(c1cc(ccc1)C1C=C(C(F)(F)F)O[Sm]23569([N]%11=C(c%12[n]2c(C2=[N]3[C@@H](c3ccccc3)CO2)ccc%12)OC[C@@H]%11c2ccccc2)([O]=C(C=C(C(F)(F)F)O5)c2cc(ccc2)C2=[O][Sm]35%11%12([N]%13=C(OC[C@@H]%13c%13ccccc%13)c%13[n]3c(C3=[N]5[C@@H](c5ccccc5)CO3)ccc%13)(OC(=C2)C(F)(F)F)([O]=C(C=C(O%11)C(F)(F)F)c2cc(ccc2)C(C=C(C(F)(F)F)O9)=[O]6)[O]=C(C=C(O%12)C(F)(F)F)c2cc(ccc2)C(C=C(O8)C(F)(F)F)=[O]7)[O]=1)C=C(C(F)(F)F)O%10)C=C(O4)C(F)(F)F.CCOCC.CCOCC
• Title of publication: Ligand-to-Ligand Interactions That Direct Formation of D₂-Symmetrical Alternating Circular Helicate.
• Authors of publication: Bing, Tan Yan; Kawai, Tsuyoshi; Yuasa, Junpei
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 10
• Pages of publication: 3683 - 3689
• a: 25.759 ± 0.0005 Å
• b: 35.1455 ± 0.0006 Å
• c: 12.463 ± 0.0002 Å
• α: 90°
• β: 102.001 ± 0.007°
• γ: 90°
• Cell volume: 11036.3 ± 0.4 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0268
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.0534
• Weighted residual factors for all reflections included in the refinement: 0.0538
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No