Information card for entry 4338718

Structure parameters

• Formula: C39 H53.5 N9 O14.75 Tb
• Calculated formula: C39 H36 N9 O14.75 Tb
• SMILES: [Tb]123456(OC(=O)[C@H]([N]2=Cc2[n]1c[nH]c2)Cc1ccccc1)(OC(=O)[C@@H]([N]4=Cc1[n]3c[nH]c1)Cc1ccccc1)OC(=O)[C@@H]([N]6=Cc1[n]5c[nH]c1)Cc1ccccc1.O.O.O.O.O.O.O.O.O.O.O.[Tb]123456(OC(=O)[C@@H]([N]2=Cc2[n]1c[nH]c2)Cc1ccccc1)(OC(=O)[C@H]([N]4=Cc1[n]3c[nH]c1)Cc1ccccc1)OC(=O)[C@H]([N]6=Cc1[n]5c[nH]c1)Cc1ccccc1.O.O.O.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: 22.7959 ± 0.0004 Å
• b: 22.7959 ± 0.0004 Å
• c: 35.2149 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 18299.5 ± 0.6 ų
• Cell temperature: 108 K
• Ambient diffraction temperature: 108 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for all reflections included in the refinement: 0.1908
• 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