Information card for entry 4337953

Structure parameters

• Formula: C114 H130 Cl6 N16 Nd S8
• Calculated formula: C114 H130 Cl6 N16 Nd S8
• Title of publication: ABAB Homoleptic Bis(phthalocyaninato)lanthanide(III) Complexes: Original Octupolar Design Leading to Giant Quadratic Hyperpolarizability.
• Authors of publication: Ayhan, Mehmet Menaf; Singh, Anu; Jeanneau, Erwann; Ahsen, Vefa; Zyss, Joseph; Ledoux-Rak, Isabelle; Gürek, Ayşe Gül; Hirel, Catherine; Bretonnière, Yann; Andraud, Chantal
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 9
• Pages of publication: 4359 - 4370
• a: 23.275 ± 0.001 Å
• b: 29.404 ± 0.001 Å
• c: 32.015 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 21910.4 ± 1.8 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 70
• Hermann-Mauguin space group symbol: F d d d :2
• Hall space group symbol: -F 2uv 2vw
• Residual factor for all reflections: 0.1007
• Residual factor for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections: 0.2057
• Weighted residual factors for significantly intense reflections: 0.1748
• Weighted residual factors for all reflections included in the refinement: 0.2057
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8431
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No