Information card for entry 4032624

Structure parameters

• Formula: C48 H38 Br2 Cl3 N5 O2 S2 Zn
• Calculated formula: C48 H38 Br2 Cl3 N5 O2 S2 Zn
• 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: 8.4714 ± 0.0001 Å
• b: 12.5943 ± 0.0003 Å
• c: 21.8373 ± 0.0004 Å
• α: 92.5573 ± 0.0017°
• β: 96.0799 ± 0.0015°
• γ: 98.6538 ± 0.0015°
• Cell volume: 2286.02 ± 0.07 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0377
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for all reflections: 0.0992
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0045
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No