Information card for entry 4032233

Structure parameters

• Common name: Expanded phorphyrin
• Chemical name: Fused Heterocyclic macrocycle
• Formula: C88 H58 F10 N4 O3 S4
• Calculated formula: C88 H58 F10 N4 O3 S4
• 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: 12.123 ± 0.006 Å
• b: 18.835 ± 0.01 Å
• c: 19.026 ± 0.01 Å
• α: 113.593 ± 0.005°
• β: 100.841 ± 0.006°
• γ: 90.554 ± 0.006°
• Cell volume: 3893 ± 3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0947
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.1828
• Weighted residual factors for all reflections included in the refinement: 0.2107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No