Information card for entry 1543760

Structure parameters

• Chemical name: [8]+
• Formula: C87 H101 Cl10 N5 Ni O Sb
• Calculated formula: C87 H101 Cl10 N5 Ni O Sb
• SMILES: [Sb](Cl)(Cl)(Cl)([Cl-])(Cl)Cl.[Ni]123[n]4c5=C(c6n3c(C(=c3[n]2c(C(=c2n1c1C7N8c9c(c(c5Cl)c4=7)cccc9Oc4c8c(c1c2Cl)ccc4)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)cc3)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)cc6)c1cc(cc(c1)C(C)(C)C)C(C)(C)C.ClCCl.CCCCCC.CCCCCC
• Title of publication: Highly planar diarylamine-fused porphyrins and their remarkably stable radical cations.
• Authors of publication: Fukui, Norihito; Cha, Wonhee; Shimizu, Daiki; Oh, Juwon; Furukawa, Ko; Yorimitsu, Hideki; Kim, Dongho; Osuka, Atsuhiro
• Journal of publication: Chemical science
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 1
• Pages of publication: 189 - 199
• a: 57.941 ± 0.006 Å
• b: 57.941 ± 0.006 Å
• c: 10.6631 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 35798 ± 7 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 7
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.1022
• Residual factor for significantly intense reflections: 0.0992
• Weighted residual factors for significantly intense reflections: 0.2675
• Weighted residual factors for all reflections included in the refinement: 0.2692
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No