Information card for entry 1543759

Structure parameters

• Chemical name: 8
• Formula: C74.75 H73.75 Cl4.25 N5 Ni O
• Calculated formula: C74.75 H73.75 Cl4.25 N5 Ni O
• SMILES: [Ni]123[n]4c5=C(c6cc(cc(c6)C(C)(C)C)C(C)(C)C)c6n3c(C(=c3[n]2c(C(=c2n1c1=C7N8c9c(c(c5Cl)c47)cccc9Oc4cccc(c1c2Cl)c84)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)cc3)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)cc6.ClC(Cl)Cl
• 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: 18.141 ± 0.003 Å
• b: 20.0791 ± 0.0019 Å
• c: 20.299 ± 0.002 Å
• α: 62.0374 ± 0.001°
• β: 79.03 ± 0.016°
• γ: 87.782 ± 0.014°
• Cell volume: 6400.6 ± 1.4 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.1256
• Residual factor for significantly intense reflections: 0.0791
• Weighted residual factors for significantly intense reflections: 0.2204
• Weighted residual factors for all reflections included in the refinement: 0.2451
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No