Information card for entry 4348572

Structure parameters

• Formula: C68 H100 N12 O4 Zn
• Calculated formula: C68 H100 N12 O4 Zn
• SMILES: N(c1c2c(c3[n]4[Zn]56([n]7c(=Nc8n6c(N=c24)c2cccc(N(CCCC)CCCC)c82)c2cccc(N(CCCC)CCCC)c2c7N=c2n5c(=N3)c3c2cccc3N(CCCC)CCCC)([OH]C)[OH]C)ccc1)(CCCC)CCCC.OC.OC
• Title of publication: Nonperipheral Tetrakis(dibutylamino)phthalocyanines. New Types of 1,8,15,22-Tetrakis(substituted)phthalocyanine Isomers.
• Authors of publication: Chen, Yuxiang; Fang, Wenjuan; Wang, Kang; Liu, Wei; Jiang, Jianzhuang
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 18
• Pages of publication: 9289 - 9296
• a: 16.5256 ± 0.0005 Å
• b: 9.3003 ± 0.0003 Å
• c: 21.1688 ± 0.0007 Å
• α: 90°
• β: 94.436 ± 0.003°
• γ: 90°
• Cell volume: 3243.75 ± 0.18 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0752
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for significantly intense reflections: 0.1505
• Weighted residual factors for all reflections included in the refinement: 0.1565
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No