Information card for entry 4132133

Structure parameters

• Formula: C70 H72 Cl6 N12 O4
• Calculated formula: C70 H70 Cl6 N12 O4
• SMILES: c12c3c4ccc1nn(c1c(ccc(c1)C#CC#Cc1cc(c(cc1)OCCCCCC)n1nc5c(c6c(cc5)nn(c5c(ccc(c5)C#CC#Cc5cc(c(cc5)OCCCCCC)n(n4)n3)OCCCCCC)n6)n1)OCCCCCC)n2.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: From Foldable Open Chains to Shape-Persistent Macrocycles: Synthesis, Impact on 2D Ordering, and Stimulated Self-Assembly.
• Authors of publication: Kim, Soobin; Castillo, Henry D.; Lee, Milim; Mortensen, Riley D.; Tait, Steven L.; Lee, Dongwhan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 13
• Pages of publication: 4726 - 4735
• a: 11.1142 ± 0.0004 Å
• b: 13.003 ± 0.0005 Å
• c: 13.8223 ± 0.0005 Å
• α: 66.511 ± 0.004°
• β: 88.482 ± 0.003°
• γ: 67.769 ± 0.004°
• Cell volume: 1677.58 ± 0.14 ų
• Cell temperature: 99.98 ± 0.1 K
• Ambient diffraction temperature: 99.98 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1064
• Residual factor for significantly intense reflections: 0.0876
• Weighted residual factors for significantly intense reflections: 0.2446
• Weighted residual factors for all reflections included in the refinement: 0.2639
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No