Information card for entry 4338717

Structure parameters

• Formula: C21 H40 N9 O14 Tb
• Calculated formula: C21 H24 N9 O14 Tb
• SMILES: c1[nH]cc2C=[N]3[C@@H](C(=O)O[Tb]45673([n]12)([n]1c[nH]cc1C=[N]4[C@@H](C(=O)O6)C)[n]1c[nH]cc1C=[N]5[C@@H](C(=O)O7)C)C.O.O.O.O.O.O.O.O.c1[nH]cc2C=[N]3[C@H](C(=O)O[Tb]45673([n]12)([n]1c[nH]cc1C=[N]4[C@H](C(=O)O6)C)[n]1c[nH]cc1C=[N]5[C@H](C(=O)O7)C)C.O.O.O.O.O.O.O.O
• Title of publication: Synthesis, Structure, Luminescence, and Magnetic Properties of a Single-Ion Magnet "mer"-[Tris(N-[(imidazol-4-yl)-methylidene]-dl-phenylalaninato)terbium(III) and Related "fac"-dl-Alaninato Derivative.
• Authors of publication: Yamauchi, Suguru; Fujinami, Takeshi; Matsumoto, Naohide; Mochida, Naotaka; Ishida, Takayuki; Sunatsuki, Yukinari; Watanabe, Masayuki; Tsuchimoto, Masanobu; Coletti, Cecilia; Re, Nazzareno
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 12
• Pages of publication: 5961 - 5971
• a: 13.6473 ± 0.0007 Å
• b: 13.6473 ± 0.0007 Å
• c: 29.0172 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4680.4 ± 0.5 ų
• Cell temperature: 103 K
• Ambient diffraction temperature: 103 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for all reflections included in the refinement: 0.172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No