Information card for entry 7707620

Structure parameters

• Formula: C146 H200 N17 O17 S Tb
• Calculated formula: C146 H200 N17 O17 S Tb
• SMILES: [Tb]123456(n7c8=Nc9[n]2c(=Nc2n1c(N=c1[n]5c(N=c7c5cc(OCCCC)c(OCCCC)cc85)c5c1cc(OCCCC)c(OCCCC)c5)c1c2cc(OCCC=C)c(OCCCC)c1)c1c9cc(OCCCC)c(OCCCC)c1)n1c2N=c5[n]6c(N=c6n3c(=Nc3[n]4c(=Nc1c1c2cc(OCCCC)c(OCCCC)c1)c1cc(OCCCC)c(OCCCC)cc31)c1c6cc(OCCCC)c(OCCCC)c1)c1c5cc(OCCCC)c(OCCCC)c1.S(=O)(C)C.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Structural, magnetic and theoretical analyses of anionic and cationic phthalocyaninato-terbium(III) double-decker complexes: magnetic relaxation <i>via</i> higher ligand-field sublevels enhanced by oxidation.
• Authors of publication: Horii, Yoji; Damjanović, Marko; Katoh, Keiichi; Yamashita, Masahiro
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 28
• Pages of publication: 9719 - 9724
• a: 20.1606 ± 0.0004 Å
• b: 30.2161 ± 0.0006 Å
• c: 23.2154 ± 0.0016 Å
• α: 90°
• β: 102.336 ± 0.007°
• γ: 90°
• Cell volume: 13815.7 ± 1.1 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• 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: 0.1353
• Residual factor for significantly intense reflections: 0.0829
• Weighted residual factors for significantly intense reflections: 0.1877
• Weighted residual factors for all reflections included in the refinement: 0.2092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No