Information card for entry 2226271

Structure parameters

• Chemical name: Tetra-μ-benzoato-κ^4^<i>O</i>:<i>O</i>';κ^3^<i>O</i>:<i>O</i>,<i>O</i>'; κ^3^<i>O</i>,<i>O</i>':<i>O</i>'-bis[(benzoato-κ^2^<i>O</i>,<i>O</i>')(1,10- phenanthroline-κ^2^<i>N</i>,<i>N</i>')terbium(III)] benzoic acid disolvate
• Formula: C80 H58 N4 O16 Tb2
• Calculated formula: C80 H58 N4 O16 Tb2
• SMILES: c1ccc2c3[n]1[Tb]14567([O]=C(O1)c1ccccc1)([n]1cccc(cc2)c31)[O]=C([O]4[Tb]123([n]4c8c(ccc4)ccc4ccc[n]1c84)([O]=C(O2)c1ccccc1)([O]=C([O]53)c1ccccc1)([O]=C(O7)c1ccccc1)OC(=[O]6)c1ccccc1)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1
• Title of publication: Tetra-μ-benzoato-κ^4^<i>O</i>:<i>O</i>';κ^3^<i>O</i>:<i>O</i>,<i>O</i>';κ^3^<i>O</i>,<i>O</i>':<i>O</i>'-bis[(benzoato-κ^2^<i>O</i>,<i>O</i>')(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')terbium(III)] benzoic acid disolvate
• Authors of publication: Ooi, Ping Howe; Teoh, Siang Guan; Yeap, Chin Sing; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: m644 - m645
• a: 9.5264 ± 0.0015 Å
• b: 12.719 ± 0.002 Å
• c: 15.061 ± 0.002 Å
• α: 74.836 ± 0.006°
• β: 78.345 ± 0.006°
• γ: 76.242 ± 0.006°
• Cell volume: 1691.7 ± 0.4 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0232
• Residual factor for significantly intense reflections: 0.0181
• Weighted residual factors for significantly intense reflections: 0.0686
• Weighted residual factors for all reflections included in the refinement: 0.1014
• Goodness-of-fit parameter for all reflections included in the refinement: 1.197
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes