Information card for entry 1551033

Structure parameters

• Formula: C110 H100 I2 N12 Ni2
• Calculated formula: C110 H100 I2 N12 Ni2
• SMILES: Ic1c2=Cc3n4[Ni]56[n]2c(C(=c2n6c(=C(c6cc(cc(c6)C(C)(C)C)C(C)(C)C)c6[n]5c(=C(c4cc3C(C#N)(C#N)C(c3c4[n]5[Ni]78n9c(=C4)c(I)cc9=C(c4[n]8c(=C(c8n7c(C(=c5c3)c3c(C)cc(cc3C)C)cc8)c3cc(C(C)(C)C)cc(c3)C(C)(C)C)cc4)c3c(cc(cc3C)C)C)(C#N)C#N)c3c(cc(cc3C)C)C)cc6)cc2)c2c(cc(cc2C)C)C)c1
• 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: 16.4887 ± 0.0002 Å
• b: 17.6517 ± 0.0002 Å
• c: 18.6605 ± 0.0002 Å
• α: 82.386 ± 0.001°
• β: 73.352 ± 0.001°
• γ: 69.529 ± 0.001°
• Cell volume: 4871.78 ± 0.1 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.087
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.1871
• Weighted residual factors for all reflections included in the refinement: 0.2004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No