Information card for entry 4110873

Structure parameters

• Formula: C88 H88 N9 O19 Y2
• Calculated formula: C87 H88 N14.5 O18.5 Y2
• Title of publication: Synthesis, Structural Studies, Theoretical Calculations, and Linear and Nonlinear Optical Properties of Terpyridyl Lanthanide Complexes: New Evidence for the Contribution of f Electrons to the NLO Activity
• Authors of publication: Katell Sénéchal-David; Anne Hemeryck; Nicolas Tancrez; Loïc Toupet; J. A. Gareth Williams; Isabelle Ledoux; Joseph Zyss; Abdou Boucekkine; Jean-Paul Guégan; Hubert Le Bozec; Olivier Maury
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 12243 - 12255
• a: 10.8764 ± 0.0002 Å
• b: 15.1293 ± 0.0003 Å
• c: 26.7857 ± 0.0005 Å
• α: 77.428 ± 0.001°
• β: 85.234 ± 0.001°
• γ: 78.123 ± 0.001°
• Cell volume: 4206.49 ± 0.14 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1332
• Residual factor for significantly intense reflections: 0.0802
• Weighted residual factors for significantly intense reflections: 0.1861
• Weighted residual factors for all reflections included in the refinement: 0.2153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No