Information card for entry 2224770

Structure parameters

• Chemical name: (4'-Allyloxy-2,2':6',2''-terpyridine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'') (dibenzoylmethanido-κ^2^<i>O</i>,<i>O</i>')bis(nitrato-κ^2^<i>O</i>,<i>O</i>') neodymium(III) acetonitrile solvate
• Formula: C35 H29 N6 Nd O9
• Calculated formula: C35 H29 N6 Nd O9
• SMILES: [Nd]12345(OC(=CC(=[O]1)c1ccccc1)c1ccccc1)(ON(=O)=[O]2)(ON(=O)=[O]3)[n]1ccccc1c1[n]4c(cc(OCC=C)c1)c1[n]5cccc1.N#CC
• Title of publication: (4'-Allyloxy-2,2':6',2''-terpyridine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'')(dibenzoylmethanido-κ^2^<i>O</i>,<i>O</i>')bis(nitrato-κ^2^<i>O</i>,<i>O</i>')neodymium(III) acetonitrile solvate
• Authors of publication: Mei, Qunbo; Tong, Bihai
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 1
• Pages of publication: m18
• a: 13.3711 ± 0.0016 Å
• b: 16.1009 ± 0.0019 Å
• c: 15.949 ± 0.0019 Å
• α: 90°
• β: 103.04 ± 0.002°
• γ: 90°
• Cell volume: 3345.1 ± 0.7 ų
• Cell temperature: 569 ± 2 K
• Ambient diffraction temperature: 569 ± 2 K
• Number of distinct elements: 5
• 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: 0.0456
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0627
• Weighted residual factors for all reflections included in the refinement: 0.0694
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes