Information card for entry 4001864

Structure parameters

• Formula: C32 H24 N8 Ni
• Calculated formula: C32 H16 N8 Ni
• SMILES: c1ccc2c(c1)c1N=c3c4ccccc4c4[n]3[Ni]35n1c2N=c1[n]3c(N=c2n5c(=N4)c3c2cccc3)c2c1cccc2
• Title of publication: Charge Conduction Properties at the Contact Interface between (Phthalocyaninato)nickel(II) and Electron Acceptor Single Crystals
• Authors of publication: Takahashi, Yukihiro; Hayakawa, Kei; Takayama, Katsuya; Yokokura, Seiya; Harada, Jun; Hasegawa, Hiroyuki; Inabe, Tamotsu
• Journal of publication: Chemistry of Materials
• Year of publication: 2014
• Journal volume: 26
• Journal issue: 2
• Pages of publication: 993
• a: 14.752 ± 0.003 Å
• b: 4.7121 ± 0.001 Å
• c: 17.372 ± 0.003 Å
• α: 90°
• β: 104.402 ± 0.005°
• γ: 90°
• Cell volume: 1169.6 ± 0.4 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for all reflections included in the refinement: 0.0875
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No