Information card for entry 4349483

Structure parameters

• Formula: C54 H60 Cl4 Mg N8 O6
• Calculated formula: C54 H60 Cl4 Mg N8 O6
• SMILES: [Mg]123([n]4c5=Nc6c7c(c(n16)N=c1c6c(c([n]21)N=c1c2c(c(=Nc4c4c5c(ccc4OCCCCC)OCCCCC)n31)cc(c(c2)Cl)Cl)c(ccc6OCCCCC)OCCCCC)cc(c(c7)Cl)Cl)[OH]C.CO
• Title of publication: ABAB-type phthalocyanines simultaneously bearing electron donating and electron accepting groups. Synthesis, spectroscopy, and structure
• Authors of publication: Cao, Wei; Wang, Kang; Ledoux-Rak, Isabelle; Jiang, Jianzhuang
• Journal of publication: Inorganic Chemistry Frontiers
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 9
• Pages of publication: 1146
• a: 11.3936 ± 0.0012 Å
• b: 15.0984 ± 0.001 Å
• c: 16.4187 ± 0.0015 Å
• α: 83.898 ± 0.007°
• β: 89.844 ± 0.008°
• γ: 69.577 ± 0.008°
• Cell volume: 2630.1 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0538
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1206
• Weighted residual factors for all reflections included in the refinement: 0.1277
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No