Information card for entry 4133562

Structure parameters

• Formula: C192 H132 F20 N8
• Calculated formula: C192 H132 F20 N8
• SMILES: c12ccc(C(=c3ccc(=C(c4cc5c(cc4)c4c6c7c5cc(cc7)C(=c5ccc(C(=c7ccc(=C(c8cc9c(cc8)c8c(c%10c9cc(cc%10)C=1c1c(cc(cc1C)C)C)c1ccc9cc1c1cc(ccc81)C(=c1ccc(C(=c8ccc(=C(c%10cc(c%11cc(C(=c%12ccc(C(=c%13ccc(=C9c9c(cc(cc9C)C)C)[nH]%13)c9c(c(c(c(c9F)F)F)F)F)n%12)c9c(cc(cc9C)C)C)ccc4%11)c6cc%10)c4c(cc(cc4C)C)C)[nH]8)c4c(c(c(c(c4F)F)F)F)F)n1)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)[nH]7)c1c(c(c(c(c1F)F)F)F)F)n5)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)[nH]3)c1c(c(c(c(c1F)F)F)F)F)n2
• Title of publication: Three-Dimensional Fully Conjugated Carbaporphyrin Cage.
• Authors of publication: Ke, Xian-Sheng; Kim, Taeyeon; He, Qing; Lynch, Vincent M.; Kim, Dongho; Sessler, Jonathan L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 48
• Pages of publication: 16455 - 16459
• a: 29.325 ± 0.003 Å
• b: 18.3887 ± 0.0007 Å
• c: 37.359 ± 0.003 Å
• α: 90°
• β: 111.838 ± 0.01°
• γ: 90°
• Cell volume: 18700 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1795
• Residual factor for significantly intense reflections: 0.0919
• Weighted residual factors for significantly intense reflections: 0.2145
• Weighted residual factors for all reflections included in the refinement: 0.2898
• Goodness-of-fit parameter for all reflections included in the refinement: 0.946
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No