Information card for entry 7251869

Structure parameters

• Formula: C21 H21 N O
• Calculated formula: C21 H21 N O
• Title of publication: Experimental Measurements and Density Functional Theory Analysis of a Novel Mannich Base: Structural and Nonlinear Optical Perspectives
• Authors of publication: Raj, Dennis A.; Jeeva, Mani; Purusothaman, R.; Vetha Potheher, I.
• Journal of publication: CrystEngComm
• Year of publication: 2026
• a: 10.2885 ± 0.0009 Å
• b: 16.1075 ± 0.0017 Å
• c: 9.9824 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1654.3 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0719
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.1143
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No