Information card for entry 1542964

Structure parameters

• Formula: C110 H62 Cl6 N20 Tb2
• Calculated formula: C110 H62 Cl6 N20 Tb2
• SMILES: ClC(Cl)Cl.ClC(Cl)Cl.c12=Nc3c4c(c5N=c6c7c(c8N=c9c%10c(c%11=Nc(c%12c1cccc%12)[n]2[Tb]12%12(n9%11)([n]68)(n35)[n]35c6c8c(c3=Nc3c9c(c%11N=c%13c%14c(c%15[n]2%13[Tb]2%13%165([n]51c(=N6)c1ccccc1c5[n]%15)([n]%123%11)[n]1c3C(=c5n%16c(=C(c6ccc(=C(c%11ccc(C(=c1cc3)c1ccccc1)n2%11)c1ccccc1)[n]%136)c1ccccc1)cc5)c1ccccc1)cccc%14)cccc9)cccc8)cccc%10)cccc7)cccc4
• Title of publication: Symmetry of octa-coordination environment has a substantial influence on dinuclear TbIIItriple-decker single-molecule magnets
• Authors of publication: Katoh, Keiichi; Breedlove, Brian K.; Yamashita, Masahiro
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 7
• Pages of publication: 4329
• a: 13.8 ± 0.003 Å
• b: 27.638 ± 0.006 Å
• c: 23.522 ± 0.005 Å
• α: 90°
• β: 98.391 ± 0.003°
• γ: 90°
• Cell volume: 8875 ± 3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 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: 0.1055
• Residual factor for significantly intense reflections: 0.0761
• Weighted residual factors for significantly intense reflections: 0.1859
• Weighted residual factors for all reflections included in the refinement: 0.2231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No