Information card for entry 4032620

Structure parameters

• Formula: C47 H39 N5 O2 S2 Zn
• Calculated formula: C47 H39 N5 O2 S2 Zn
• SMILES: [Zn]123(n4c5=C6c7[n]3c(=Cc3n2c(C(=c2[n]1c(C=c4cc5)cc2)c1ccccc1SC(=O)CCCCCCCCC(=O)Sc1c6cccc1)cc3)cc7)[n]1ccccc1
• Title of publication: Unexpected Interactions between Alkyl Straps and Pyridine Ligands in Sulfur-Strapped Porphyrin Nanorings.
• Authors of publication: Roche, Cécile; Luo, Qianfu; Gil-Ramírez, Guzmán; Jiang, Hua-Wei; Kohn, Daniel R.; Xiong, Yaoyao; Thompson, Amber L.; Anderson, Harry L.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• a: 20.7707 ± 0.0001 Å
• b: 12.2277 ± 0.0001 Å
• c: 15.6407 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3972.39 ± 0.05 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0269
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for all reflections: 0.0678
• Weighted residual factors for significantly intense reflections: 0.0652
• Weighted residual factors for all reflections included in the refinement: 0.0678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0008
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No