Information card for entry 1551029

Structure parameters

• Formula: C65.2 H70.2 Cl2.6 N6 Ni O0.4
• Calculated formula: C65.2 H70.2 Cl2.6 N6 Ni O0.4
• SMILES: [Ni]123[n]4c5=C(c6n3c(C(=c3[n]2c(C(=c2n1c(=C(c4c(Cl)c5)C(C#N)C#N)c(Cl)c2)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.ClC(Cl)Cl.O
• 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: 40.0152 ± 0.0008 Å
• b: 12.8645 ± 0.0003 Å
• c: 23.9666 ± 0.0006 Å
• α: 90°
• β: 102.621 ± 0.002°
• γ: 90°
• Cell volume: 12039.3 ± 0.5 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0851
• Residual factor for significantly intense reflections: 0.0719
• Weighted residual factors for significantly intense reflections: 0.2039
• Weighted residual factors for all reflections included in the refinement: 0.2171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No