Information card for entry 1512427

Structure parameters

• Formula: C160 H176 N24 O8 Tb2
• Calculated formula: C160 H176 N24 O8 Tb2
• SMILES: [Tb]123456([n]78c9N=c%10[n]%111[Tb]1%12%13%147([n]75c(N=c%11c5cc(OCCCCCCCC)c(OCCCCCCCC)cc%105)c5c(cc(OCCCCCCCC)c(OCCCCCCCC)c5)c7=Nc5c7cc(OCCCCCCCC)c(OCCCCCCCC)cc7c([n]615)N=c8c1c9cc(OCCCCCCCC)c(OCCCCCCCC)c1)n1c5=Nc6[n]%14c(=Nc7n%12c(N=c8[n]%13c(N=c1c1ccccc51)c1ccccc81)c1ccccc71)c1c6cccc1)[n]1c5=Nc6n4c(N=c4[n]2c(N=c2n3c(=Nc1c1ccccc51)c1ccccc21)c1ccccc41)c1c6cccc1
• Title of publication: Sandwich-type heteroleptic tris(phthalocyaninato) terbium triple-decker: Single crystal structure and self-assembled nanostructures
• Authors of publication: Peihua Zhua; Yan Wanga; Mingliang Rena; Xian Zhaob; Xiaomei Zhang
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2012
• Journal volume: 392
• Pages of publication: 10 - 15
• a: 22.5251 ± 0.0008 Å
• b: 14.1345 ± 0.0005 Å
• c: 22.9835 ± 0.0008 Å
• α: 90°
• β: 107.622 ± 0.004°
• γ: 90°
• Cell volume: 6974.1 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0673
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1148
• Weighted residual factors for all reflections included in the refinement: 0.1305
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No