Information card for entry 7719906

Structure parameters

• Formula: C50 H39 Fe2 N3 O2
• Calculated formula: C50 H39 Fe2 N3 O2
• Title of publication: Enhancement of second harmonic generation (SHG) in ferrocene appended T-shaped chromophores: Impact of cyanovinylene moiety with TICT effect and theoretical insights
• Authors of publication: Subiksha, Vengidusamy Srinivasan; Archana, P. P. Sanak; Palanisami, Nallasamy
• Journal of publication: Dalton Transactions
• Year of publication: 2025
• a: 11.8348 ± 0.0009 Å
• b: 12.1373 ± 0.001 Å
• c: 15.8828 ± 0.0012 Å
• α: 106.557 ± 0.003°
• β: 93.731 ± 0.003°
• γ: 113.053 ± 0.003°
• Cell volume: 1971.4 ± 0.3 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 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: 0.1604
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.1162
• Weighted residual factors for all reflections included in the refinement: 0.16
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1376
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No