Information card for entry 7063353

Structure parameters

• Formula: C44 H40 F3 Fe2 N3
• Calculated formula: C44 H40 F3 Fe2 N3
• Title of publication: Effect of substitution on second-order nonlinear optical properties of ferrocene appended donor–π–acceptor Y-shaped trifluoromethyl imidazole chromophores
• Authors of publication: Prabu, Selvam; Fagnani, Francesco; Colombo, Alessia; Dragonetti, Claudia; Roberto, Dominique; Mathivathanan, Logesh; Palanisami, Nallasamy
• Journal of publication: New Journal of Chemistry
• Year of publication: 2024
• Journal volume: 48
• Journal issue: 33
• Pages of publication: 14764 - 14772
• a: 16.097 ± 0.002 Å
• b: 22.892 ± 0.004 Å
• c: 10.3035 ± 0.0013 Å
• α: 90°
• β: 101.194 ± 0.005°
• γ: 90°
• Cell volume: 3724.5 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.175
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1268
• Weighted residual factors for all reflections included in the refinement: 0.2008
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No