Information card for entry 4032108

Structure parameters

• Formula: C84 H62 Cl4 F10 N4 S4
• Calculated formula: C84 H62 Cl4 F10 N4 S4
• SMILES: c12cc3c(cc(C(=c4ccc(n4)C(=c4[nH]c(cc4)=C(c4cc5c(cc(C(=c6ccc(n6)C(=c6[nH]c(cc6)=C2c2c(C)cc(C)cc2C)c2c(F)c(F)c(F)c(F)c2F)c2c(C)cc(C)cc2C)s5)s4)c2c(C)cc(C)cc2C)c2c(F)c(F)c(F)c(F)c2F)c2c(C)cc(cc2C)C)s3)s1.C(Cl)Cl.C(Cl)Cl
• Title of publication: Protonation Dependent Topological Dichotomy of Core Modified Hexaphyrins: Synthesis, Characterization, and Excited State Dynamics.
• Authors of publication: Mallick, Abhijit; Oh, Juwon; Majewski, Marcin A.; Stępień, Marcin; Kim, Dongho; Rath, Harapriya
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 1
• Pages of publication: 556 - 566
• a: 33.509 ± 0.004 Å
• b: 13.9343 ± 0.0014 Å
• c: 20.097 ± 0.003 Å
• α: 90°
• β: 126.247 ± 0.006°
• γ: 90°
• Cell volume: 7567.8 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.164
• Residual factor for significantly intense reflections: 0.0856
• Weighted residual factors for significantly intense reflections: 0.2279
• Weighted residual factors for all reflections included in the refinement: 0.2921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No