Information card for entry 4032667

Structure parameters

• Common name: Expanded porphyrin
• Chemical name: Ethynylene linked [40] Figure-eight Octaphyrin
• Formula: C98 H62 F16 N4 O5 S4
• Calculated formula: C97.5 H62 F16 N4 O5 S4
• Title of publication: Ethynylene-linked Figure-Eight Octaphyrin(1.2.1.1.1.2.1.1): Synthesis and Characterization of Its Two Oxidation States.
• Authors of publication: Sahoo, Krushna Chandra; Majewski, Marcin A.; Stępień, Marcin; Rath, Harapriya
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 15
• Pages of publication: 8317 - 8322
• a: 13.9873 ± 0.0003 Å
• b: 18.0922 ± 0.0005 Å
• c: 20.9655 ± 0.0005 Å
• α: 79.205 ± 0.002°
• β: 72.753 ± 0.002°
• γ: 76.769 ± 0.002°
• Cell volume: 4891.6 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 ± 2 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: 0.1106
• Residual factor for significantly intense reflections: 0.0888
• Weighted residual factors for significantly intense reflections: 0.2321
• Weighted residual factors for all reflections included in the refinement: 0.2519
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No