Information card for entry 1551030

Structure parameters

• Formula: C201 H227 N18 Ni3
• Calculated formula: C201 H229 N18 Ni3
• Title of publication: Stable radical versus reversible σ-bond formation of (porphyrinyl)dicyanomethyl radicals
• Authors of publication: Osuka, Atsuhiro; Shimizu, Daiki; Furukawa, Ko; Adinarayana, Bellamkonda
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 24.352 ± 0.005 Å
• b: 26.043 ± 0.004 Å
• c: 16.592 ± 0.003 Å
• α: 90°
• β: 122.777 ± 0.003°
• γ: 90°
• Cell volume: 8847 ± 3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 8
• Hermann-Mauguin space group symbol: C 1 m 1
• Hall space group symbol: C -2y
• Residual factor for all reflections: 0.0667
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1502
• Weighted residual factors for all reflections included in the refinement: 0.1558
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No