Information card for entry 4518505

Structure parameters

• Common name: HMBA
• Formula: C16 H17 N O5
• Calculated formula: C16 H17 N O5
• Title of publication: Potential Third-Order Nonlinear Optical Response Facilitated by Intramolecular Charge Transfer in a Simple Schiff Base Molecule: Experimental and Theoretical Exploration
• Authors of publication: Kamaal, Saima; Mehkoom, Mohd; Ali, Arif; Afzal, S. M.; Alam, Mohammad Jane; Ahmad, Shabbir; Ahmad, Musheer
• Journal of publication: ACS Omega
• Year of publication: 2021
• a: 4.6993 ± 0.0005 Å
• b: 10.038 ± 0.001 Å
• c: 30.155 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1422.5 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0621
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No