Information card for entry 7063864

Structure parameters

• Formula: C17 H19 N3 O3
• Calculated formula: C17 H19 N3 O3
• Title of publication: Mechanoluminescence and Nonlinear Optical Properties of a Self-Assembled Piperazine-Based Supramolecular System: Structural Insights and Computational Analysis
• Authors of publication: Potla, Krishna Murthy; Vankayalapati , Suneetha; Osório, Francisco A. P.; Valverde, Clodoaldo; Raja, M.; Almarhoon, Zainab M.; Alam, Mahboob; Islam, Mohammad Shahidul
• Journal of publication: New Journal of Chemistry
• Year of publication: 2025
• Journal volume: 49
• Journal issue: 28
• Pages of publication: 12439 - 12452
• a: 10.425 ± 0.0017 Å
• b: 8.2092 ± 0.0012 Å
• c: 35.697 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3055 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1164
• Residual factor for significantly intense reflections: 0.0758
• Weighted residual factors for significantly intense reflections: 0.1672
• Weighted residual factors for all reflections included in the refinement: 0.1862
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No