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Information card for entry 7063864
Preview
| Coordinates | 7063864.cif |
|---|---|
| Original paper (by DOI) | HTML |
| 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 |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 300248 (current) | 2025-06-28 | cif/ Adding structures of 7063864 via cif-deposit CGI script. |
7063864.cif |
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Users of the data should acknowledge the original authors of the
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