Information card for entry 4127199

Structure parameters

• Formula: C124 H108 N16 O8 Zn2
• Calculated formula: C124 H108 N16 O8 Zn2
• SMILES: c12c(c(c3c4ccc5=Cc6ccc7C=c8c(c(c9c%10c(c(c(=Cc%11ccc(C=c%12ccc(c%13c(c%14c(c%15c(c(c%16c%17ccc%18=Cc%19ccc%20C=c%21c(c(c(c%22c(c(c(=Cc%23ccc(C=c%24ccc(c%25c(c(c1[nH]%25)C(=[O][Zn](n23)([n]45)(n67)[n]89)OCC)c1ccccc1)n%24)[nH]%23)n%22)CC)CC)[n]%21[Zn](n%15%16)([n]%17%18)(n%19%20)[O]=C%14OCC)CC)CC)c1ccccc1)C(=O)OCC)[nH]%13)c1ccccc1)n%12)[nH]%11)n%10)CC)CC)CC)CC)c1ccccc1)C(=O)OCC
• 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: 27.1244 ± 0.0004 Å
• b: 23.7924 ± 0.0003 Å
• c: 33.4789 ± 0.0006 Å
• α: 90°
• β: 104.043 ± 0.001°
• γ: 90°
• Cell volume: 20960 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1057
• Residual factor for significantly intense reflections: 0.094
• Weighted residual factors for significantly intense reflections: 0.2423
• Weighted residual factors for all reflections included in the refinement: 0.2576
• Goodness-of-fit parameter for all reflections included in the refinement: 1.25
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No