Information card for entry 4106914

Structure parameters

• Formula: C68 H78 Cl4 N4 O8
• Calculated formula: C68 H78 Cl4 N4 O8
• SMILES: C(Cl)Cl.C1(=c2[nH]c(=C(c3nc(=C(c4cc(c(O)c(c4)C(C)(C)C)C(C)(C)C)c4[nH]c(cc4)C(=c4nc1cc4)c1cc(c(OC)c(OC)c1)OC)cc3)c1cc(c(OC)c(OC)c1)OC)cc2)c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C.C(Cl)Cl
• Title of publication: Reversible Photoredox Switching of Porphyrin-Bridged Bis-2,6-di-tert-butylphenols
• Authors of publication: Shinsuke Ishihara; Jonathan P. Hill; Atsuomi Shundo; Gary J. Richards; Jan Labuta; Kei Ohkubo; Shunichi Fukuzumi; Akira Sato; Mark R. J. Elsegood; Simon J. Teat; Katsuhiko Ariga
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 16119 - 16126
• a: 15.102 ± 0.004 Å
• b: 14.324 ± 0.003 Å
• c: 15.194 ± 0.004 Å
• α: 90°
• β: 92.847 ± 0.004°
• γ: 90°
• Cell volume: 3282.7 ± 1.4 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1355
• Weighted residual factors for all reflections included in the refinement: 0.1399
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No