Information card for entry 4348569

Structure parameters

• Formula: C68 H100 Mg N12 O4
• Calculated formula: C68 H100 Mg N12 O4
• SMILES: c12c3=Nc4n5[Mg]67[n]3c(N=c3n7c(=Nc7c8c(c(=Nc5c5cccc(N(CCCC)CCCC)c45)[n]67)c(N(CCCC)CCCC)ccc8)c4c3cccc4N(CCCC)CCCC)c2c(N(CCCC)CCCC)ccc1.OC.OC.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: 16.6724 ± 0.0004 Å
• b: 9.2766 ± 0.0002 Å
• c: 21.1588 ± 0.0005 Å
• α: 90°
• β: 95.71 ± 0.002°
• γ: 90°
• Cell volume: 3256.25 ± 0.13 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: 0.0776
• Residual factor for significantly intense reflections: 0.0713
• Weighted residual factors for significantly intense reflections: 0.1977
• Weighted residual factors for all reflections included in the refinement: 0.2039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No