Information card for entry 4129875

Structure parameters

• Formula: C66 H79 N4 O2 Zn
• Calculated formula: C66 H79 N4 O2 Zn
• Title of publication: Triarylporphyrin meso-Oxy Radicals: Remarkable Chemical Stabilities and Oxidation to Oxophlorin π-Cations.
• Authors of publication: Shimizu, Daiki; Oh, Juwon; Furukawa, Ko; Kim, Dongho; Osuka, Atsuhiro
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 49
• Pages of publication: 15584 - 15594
• a: 12.5135 ± 0.0016 Å
• b: 13.64 ± 0.0011 Å
• c: 18.3923 ± 0.0015 Å
• α: 110.787 ± 0.009°
• β: 99.471 ± 0.014°
• γ: 95.73 ± 0.02°
• Cell volume: 2852 ± 0.6 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0554
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No