Information card for entry 4129872

Structure parameters

• Formula: C62 H73 Cl2 N4 O
• Calculated formula: C63 H75 Cl2 N4 O
• SMILES: n1c2C(=c3[nH]c(=C(c4nc(=C([O])c5[nH]c(cc5)C(=c1cc2)c1cc(cc(C(C)(C)C)c1)C(C)(C)C)cc4)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)cc3)c1cc(cc(c1)C(C)(C)C)C(C)(C)C.C(Cl)Cl
• 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: 11.665 ± 0.002 Å
• b: 15.633 ± 0.003 Å
• c: 15.927 ± 0.004 Å
• α: 104.962 ± 0.007°
• β: 91.926 ± 0.009°
• γ: 95.774 ± 0.005°
• Cell volume: 2786.4 ± 1 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: 0.1038
• Residual factor for significantly intense reflections: 0.0906
• Weighted residual factors for significantly intense reflections: 0.263
• Weighted residual factors for all reflections included in the refinement: 0.2763
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No