Information card for entry 1551032

Structure parameters

• Formula: C66.5 H72 Cl5 N6 Ni
• Calculated formula: C66.5 H71 Cl5 N6 Ni
• 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.ClCCl.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: 14.2135 ± 0.0004 Å
• b: 17.6443 ± 0.0008 Å
• c: 26.4127 ± 0.0011 Å
• α: 76.353 ± 0.004°
• β: 82.03 ± 0.003°
• γ: 78.35 ± 0.003°
• Cell volume: 6275.5 ± 0.4 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: 0.1945
• Residual factor for significantly intense reflections: 0.1495
• Weighted residual factors for significantly intense reflections: 0.3772
• Weighted residual factors for all reflections included in the refinement: 0.4111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.42
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No