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Information card for entry 4518505
Preview
| Coordinates | 4518505.cif |
|---|---|
| Original paper (by DOI) | HTML |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 262238 (current) | 2021-02-26 | cif/ Adding structures of 4518505 via cif-deposit CGI script. |
4518505.cif |
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