Information card for entry 4131612

Structure parameters

• Formula: C108 H86 Cl6 F18 N14 O8 S Zn
• Calculated formula: C108 H86 Cl6 F18 N14 O8 S Zn
• SMILES: [Zn]1(n2c3C4=c5[nH]c(=C(c6[nH]c(C7=c8[nH]c(=C(c9nc(=C(c%10[n]1c(=C(c2cc3)c1c(c(c(c(c1F)F)F)F)F)cc%10)c1ccccc1NC(=O)c1cccc(c1)C[NH+](C)CCN(CCN(Cc1cccc(C(=O)Nc2c4cccc2)c1)C)CCN(Cc1cccc(C(=O)Nc2c7cccc2)c1)C)cc9)c1c(c(c(c(c1F)F)F)F)F)cc8)cc6)c1c(c(c(c(c1F)F)F)F)F)cc5)(OC(=O)C)[NH2]CCCC.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Tren-Capped Hexaphyrin Zinc Complexes: Interplaying Molecular Recognition, Möbius Aromaticity, and Chirality.
• Authors of publication: Ruffin, Hervé; Nyame Mendendy Boussambe, Gildas; Roisnel, Thierry; Dorcet, Vincent; Boitrel, Bernard; Le Gac, Stéphane
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 39
• Pages of publication: 13847 - 13857
• a: 14.8223 ± 0.0007 Å
• b: 30.7285 ± 0.0017 Å
• c: 27.9264 ± 0.0015 Å
• α: 90°
• β: 97.487 ± 0.002°
• γ: 90°
• Cell volume: 12611.1 ± 1.1 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 8
• 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: 0.1812
• Residual factor for significantly intense reflections: 0.1208
• Weighted residual factors for significantly intense reflections: 0.2972
• Weighted residual factors for all reflections included in the refinement: 0.3335
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No