Information card for entry 4346942

Structure parameters

• Formula: C128 H160 N16 O16 Tb
• Calculated formula: C128 H160 N16 O16 Tb
• SMILES: [Tb]123456(n7c8=Nc9[n]1c(=Nc1n2c(N=c2[n]5c(N=c7c5c8c(OCCCC)ccc5OCCCC)c5c2c(OCCCC)ccc5OCCCC)c2c1c(OCCCC)ccc2OCCCC)c1c9c(OCCCC)ccc1OCCCC)[n]1c2N=c5n6c(=Nc6[n]3c(=Nc3n4c(N=c1c1c2c(OCCCC)ccc1OCCCC)c1c3c(OCCCC)ccc1OCCCC)c1c6c(OCCCC)ccc1OCCCC)c1c5c(OCCCC)ccc1OCCCC
• Title of publication: α-Substituted Bis(octabutoxyphthalocyaninato)Terbium(III) Double-Decker Complexes: Preparation and Study of Protonation by NMR and DFT.
• Authors of publication: Damjanović, Marko; Horie, Yusuke; Morita, Takaumi; Horii, Yoji; Katoh, Keiichi; Yamashita, Masahiro; Enders, Markus
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 24
• Pages of publication: 11986 - 11992
• a: 31.247 ± 0.003 Å
• b: 21.572 ± 0.0017 Å
• c: 17.6315 ± 0.0014 Å
• α: 90°
• β: 100.133 ± 0.001°
• γ: 90°
• Cell volume: 11699.3 ± 1.7 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 5
• 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: 0.1001
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1179
• Weighted residual factors for all reflections included in the refinement: 0.1392
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No