Information card for entry 2225108

Structure parameters

• Chemical name: (4'-Allyloxy-2,2':6',2''-terpyridine)(dibenzoylmethanido)dinitratoerbium(III) acetonitrile solvate
• Formula: C35 H29 Er N6 O9
• Calculated formula: C35 H29 Er N6 O9
• SMILES: [Er]12345([O]=C(C=C(O1)c1ccccc1)c1ccccc1)(ON(=[O]3)=O)([n]1c(c3[n]4cccc3)cc(cc1c1[n]5cccc1)OCC=C)[O]=N(=O)O2.C(#N)C
• Title of publication: (4'-Allyloxy-2,2':6',2''-terpyridine)(dibenzoylmethanido)dinitratoerbium(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: 2
• Pages of publication: m106
• a: 13.245 ± 0.004 Å
• b: 15.871 ± 0.004 Å
• c: 16.135 ± 0.005 Å
• α: 90°
• β: 103.374 ± 0.006°
• γ: 90°
• Cell volume: 3299.8 ± 1.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0703
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.0881
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes