Information card for entry 4032619

Structure parameters

• Formula: C46 H37 N5 O2 S2 Zn
• Calculated formula: C46 H37 N5 O2 S2 Zn
• SMILES: [Zn]123(n4c5=C6c7[n]3c(=Cc3n2c(C(=c2[n]1c(C=c4cc5)cc2)c1ccccc1SC(=O)CCCCCCCC(=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: 15.8256 ± 0.0002 Å
• b: 16.314 ± 0.0002 Å
• c: 29.6844 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7663.88 ± 0.16 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for all reflections: 0.0757
• Weighted residual factors for significantly intense reflections: 0.0706
• Weighted residual factors for all reflections included in the refinement: 0.0757
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No