Information card for entry 2224989

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>')neodymium(III)]
• Formula: C66 H46 N4 Nd2 O12
• Calculated formula: C66 H46 N4 Nd2 O12
• SMILES: c12c3ccc[n]1[Nd]14567([n]8cccc(cc3)c28)([O]=C(O1)c1ccccc1)[O]=C([O]4[Nd]123([O]=C(O5)c4ccccc4)([n]4c5c(ccc4)ccc4ccc[n]1c54)([O]=C(O2)c1ccccc1)([O]=C([O]63)c1ccccc1)OC(=[O]7)c1ccccc1)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>')neodymium(III)]
• Authors of publication: Ooi, Ping Howe; Teoh, Siang Guan; Goh, Jia Hao; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: m221 - m222
• a: 10.7954 ± 0.0003 Å
• b: 11.8702 ± 0.0004 Å
• c: 12.266 ± 0.0007 Å
• α: 104.925 ± 0.001°
• β: 93.831 ± 0.001°
• γ: 112.877 ± 0.001°
• Cell volume: 1374.49 ± 0.1 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.019
• Residual factor for significantly intense reflections: 0.0158
• Weighted residual factors for significantly intense reflections: 0.0523
• Weighted residual factors for all reflections included in the refinement: 0.0708
• Goodness-of-fit parameter for all reflections included in the refinement: 1.393
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes