Information card for entry 4346588

Structure parameters

• Formula: C100 H160 N16 O Zn
• Calculated formula: C100 H160 N16 O Zn
• SMILES: [O]1([Zn]234n5c6=Nc7[n]4c(=Nc4n3c(N=c3[n]2c(N=c5c2c6cc(N(CCCC)CCCC)c(N(CCCC)CCCC)c2)c2cc(N(CCCC)CCCC)c(N(CCCC)CCCC)cc32)c2cc(N(CCCC)CCCC)c(N(CCCC)CCCC)cc42)c2cc(N(CCCC)CCCC)c(N(CCCC)CCCC)cc72)CCCC1
• Title of publication: Unprecedented Phthalocyanines Bearing Eight Di-butylamino Peripheral Substituents: Synthesis, Spectroscopy, and Structure.
• Authors of publication: Chen, Yuxiang; Cao, Wei; Wang, Kang; Jiang, Jianzhuang
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 20
• Pages of publication: 9962 - 9967
• a: 16.7399 ± 0.0006 Å
• b: 28.7996 ± 0.0016 Å
• c: 40.3572 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 19456.3 ± 1.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.1337
• Residual factor for significantly intense reflections: 0.1137
• Weighted residual factors for significantly intense reflections: 0.3004
• Weighted residual factors for all reflections included in the refinement: 0.3215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.256
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No