Information card for entry 4349482

Structure parameters

• Formula: C104 H104 Cl8 Lu N16 O8
• Calculated formula: C104 H104 Cl8 Lu N16 O8
• SMILES: c12=Nc3n4[Lu]56789([n]2c(c2c1c(ccc2OCCCCC)OCCCCC)N=c1n5c(=Nc2[n]9c(=Nc4c4c3cc(c(c4)Cl)Cl)c3c(OCCCCC)ccc(OCCCCC)c23)c2c1cc(c(c2)Cl)Cl)n1c2=Nc3c4c(ccc(c4c(=Nc4n8c(N=c5[n]6c(N=c1c1c2cc(c(c1)Cl)Cl)c1c(OCCCCC)ccc(OCCCCC)c51)c1c4cc(c(c1)Cl)Cl)[n]73)OCCCCC)OCCCCC
• 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: 36.9471 ± 0.0004 Å
• b: 18.5389 ± 0.0002 Å
• c: 14.4165 ± 0.0002 Å
• α: 90°
• β: 97.532 ± 0.001°
• γ: 90°
• Cell volume: 9789.5 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0373
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No