Information card for entry 2232989

Structure parameters

• Chemical name: Tetrakis[μ-3-(3-hydroxyphenyl)propenoato]bis{aqua(2,2'-bipyridine)[3-(3-hydroxyphenyl)propenoato]neodymium(III)} 2,2'-bipyridine disolvate dihydrate
• Formula: C94 H78 N8 Nd2 O20
• Calculated formula: C94 H78 N8 Nd2 O20
• SMILES: [n]12c(c3[n](cccc3)[Nd]345672([O]=C(/C=C/c2cc(O)ccc2)O[Nd]289([n]%10c(c%11[n]2cccc%11)cccc%10)([O]=C(O8)/C=C/c2cc(O)ccc2)([O]=C(/C=C/c2cc(O)ccc2)O5)([O]6C(/C=C/c2cc(ccc2)O)=[O]3)[O]7C(/C=C/c2cc(ccc2)O)=[O]9)[O]=C(O4)/C=C/c2cc(O)ccc2)cccc1.n1c(c2ccccn2)cccc1.O.n1c(c2ncccc2)cccc1.O
• Title of publication: Tetrakis[μ-3-(3-hydroxyphenyl)propenoato]bis{aqua(2,2'-bipyridine)[3-(3-hydroxyphenyl)propenoato]neodymium(III)} 2,2'-bipyridine disolvate dihydrate
• Authors of publication: Guo, Jing-Ke; Wen, Yi-Hang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: m1907 - m1908
• a: 10.7333 ± 0.0002 Å
• b: 28.9077 ± 0.0005 Å
• c: 14.3276 ± 0.0003 Å
• α: 90°
• β: 108.274 ± 0.001°
• γ: 90°
• Cell volume: 4221.3 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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 significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.0714
• Weighted residual factors for all reflections included in the refinement: 0.0828
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes