Information card for entry 4127197

Structure parameters

• Formula: C44 H36 N6 O4
• Calculated formula: C44 H36 N6 O4
• Title of publication: Hexadecaphyrin-(1.0.0.0.1.1.0.1.1.0.0.0.1.1.0.1): A Dual Site Ligand That Supports Thermal Conformational Changes.
• Authors of publication: Anguera, Gonzalo; Cha, Won-Young; Moore, Matthew D.; Lee, Juhoon; Guo, Shenyi; Lynch, Vincent M.; Kim, Dongho; Sessler, Jonathan L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• a: 5.4494 ± 0.0005 Å
• b: 15.3174 ± 0.0015 Å
• c: 22.166 ± 0.002 Å
• α: 69.901 ± 0.009°
• β: 88.565 ± 0.008°
• γ: 87.799 ± 0.008°
• Cell volume: 1736.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0633
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1622
• Weighted residual factors for all reflections included in the refinement: 0.1717
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No