Information card for entry 7043380

Structure parameters

• Formula: C69 H19 Cl3 F20 N12 Ni2
• Calculated formula: C69 H19 Cl3 F20 N12 Ni2
• SMILES: [Ni]123[n]4c5=C(c6n7c8=[NH][Ni]9%10[n]%11c(=C(c%12n9c(c9[n]%10c(cc9)=C(c9n%10c(=[NH]1)c(c1[n]3c(=C(c3n2c(c4cc5)cc3)c2c(F)c(F)c(F)c(F)c2F)cc1)c(c%10cc9)C#N)c1c(F)c(c(F)c(F)c1F)F)cc%12)c1c(F)c(F)c(F)c(F)c1F)ccc%11c8c(c7cc6)C#N)c1c(F)c(F)c(F)c(F)c1F.ClC(Cl)Cl
• Title of publication: A Synthesis of Novel Expanded Porphyrinoids: NiII-Induced Nitrile Cyclization of Dicyanovinylene-Bis(meso-Aryl)Dipyrrin
• Authors of publication: Faialaga, Nathan Hikaru; Ito, Satoru; Shinokubo, Hiroshi; Kim, Yonghun; Kim, Kimoon; Shin, Ji-Young
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 26.083 ± 0.005 Å
• b: 13.252 ± 0.003 Å
• c: 17.938 ± 0.004 Å
• α: 90°
• β: 105.99 ± 0.03°
• γ: 90°
• Cell volume: 5960 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Ambient diffracton pressure: 101 kPa
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1304
• Residual factor for significantly intense reflections: 0.0847
• Weighted residual factors for significantly intense reflections: 0.1852
• Weighted residual factors for all reflections included in the refinement: 0.2024
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No