Information card for entry 7113404

Structure parameters

• Formula: C45 H47 Gd N8 O9
• Calculated formula: C45 H44 Gd N8 O9
• SMILES: c12c3[n]4c5ccccc5c(c3CCc2c(c2c3[n]1[Gd]1564([n]4c7ccccc7c(c(c34)CC2)C)([O]=N(=O)O1)(ON(=O)=[O]5)ON(=O)=[O]6)c1ccc(N(CCCC)CCCC)cc1)C.C(C)#N
• Title of publication: First lanthanide dipolar complexes for second-order nonlinear optics.
• Authors of publication: Sénéchal, Katell; Toupet, Loïc; Ledoux, Isabelle; Zyss, Joseph; Le Bozec, Hubert; Maury, Olivier
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2004
• Journal issue: 19
• Pages of publication: 2180 - 2181
• a: 48.415 ± 0.001 Å
• b: 48.415 ± 0.001 Å
• c: 10.6278 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 21574.2 ± 0.7 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.183
• Residual factor for significantly intense reflections: 0.0944
• Weighted residual factors for significantly intense reflections: 0.2424
• Weighted residual factors for all reflections included in the refinement: 0.3029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No