Information card for entry 7247989

Structure parameters

• Formula: C66 H84 N7 O19 Tb Zn2
• Calculated formula: C66 H80 N7 O19 Tb Zn2
• SMILES: [Tb]123456789([O](c%10cccc%11C=[N]%12[Zn]%13%14%15([O]1c%10%11)[O]3c1c(C=[N]%14CC(C)(C%12)C[N]%15=Cc3cccc([O]4C)c3[O]5%13)cccc1[O]2C)C)[O](c1cccc2C=[N]3[Zn]45%10([O]6c12)[O]7c1c(C=[N]5CC(C)(C3)C[N]%10=Cc2cccc([O]8C)c2[O]94)cccc1OC)C.O=N(=O)[O-].OCC.OCC.OCC.OCC
• 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: 15.6078 ± 0.0008 Å
• b: 19.1265 ± 0.001 Å
• c: 24.1307 ± 0.0008 Å
• α: 90°
• β: 110.387 ± 0.002°
• γ: 90°
• Cell volume: 6752.3 ± 0.5 ų
• Cell temperature: 188 K
• Ambient diffraction temperature: 188 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No