Information card for entry 7247994

Structure parameters

• Formula: C61 H72 Mn2 N7 O18 Tb
• Calculated formula: C61 H72 Mn2 N7 O18 Tb
• SMILES: [Tb]1234([O]5[Mn]6789[O]1c1c(OC)cccc1C=[N]8CC(C[N]9=Cc1cccc(OC)c1[O]26)(C)C[N]7=Cc1cccc(OC)c51)[O]1[Mn]2567[O]3c3c(cccc3OC)C=[N]6CC(C[N]7=Cc3c([O]42)c(OC)ccc3)(C)C[N]5=Cc2cccc(OC)c12.O=N(=O)[O-].OC.OC.OC
• Title of publication: The effect of solvent molecules on crystallisation of heterotrinuclear MII–TbIII–MII complexes with tripodal nonadentate ligands
• Authors of publication: Takahara, Kazuma; Horino, Yuki; Wada, Koki; Sakata, Hiromu; Tomita, Daichi; Sunatsuki, Yukinari; Isobe, Hiroshi; Kojima, Masaaki; Suzuki, Takayoshi
• Journal of publication: CrystEngComm
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 7
• Pages of publication: 1004 - 1014
• a: 15.7164 ± 0.0008 Å
• b: 15.9773 ± 0.0009 Å
• c: 24.5892 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6174.5 ± 0.6 ų
• Cell temperature: 188 K
• Ambient diffraction temperature: 188 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0204
• Residual factor for significantly intense reflections: 0.0194
• Weighted residual factors for significantly intense reflections: 0.0512
• Weighted residual factors for all reflections included in the refinement: 0.0523
• Goodness-of-fit parameter for all reflections included in the refinement: 0.424
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No