Information card for entry 1551031

Structure parameters

• Formula: C66 H73 Br Cl2 N6 Ni
• Calculated formula: C66 H73 Br Cl2 N6 Ni
• SMILES: Brc1c2=Cc3[n]4[Ni]56n2c(=C(c2cc(cc(c2)C(C)(C)C)C(C)(C)C)c2[n]5c(=C(c5n6c(C(=c4cc3C(C#N)C#N)c3cc(cc(c3)C(C)(C)C)C(C)(C)C)cc5)c3cc(cc(c3)C(C)(C)C)C(C)(C)C)cc2)c1.ClCCl
• 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: 11.3078 ± 0.0007 Å
• b: 21.1896 ± 0.0011 Å
• c: 25.4949 ± 0.0017 Å
• α: 90°
• β: 100.698 ± 0.003°
• γ: 90°
• Cell volume: 6002.6 ± 0.6 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• 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: 0.0863
• Residual factor for significantly intense reflections: 0.0819
• Weighted residual factors for significantly intense reflections: 0.2541
• Weighted residual factors for all reflections included in the refinement: 0.2591
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No