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Information card for entry 7220791
Preview
| Coordinates | 7220791.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C6 H8 N Na O5 |
|---|---|
| Calculated formula | C6 H8 N Na O5 |
| SMILES | c1c(ccc(c1)N(=O)=O)[O-].[Na+].O.O |
| Title of publication | Structural, electrical, ferroelectric and mechanical properties with Hirshfeld surface analysis of novel NLO semiorganic sodium p-nitrophenolate dihydrate piezoelectric single crystal |
| Authors of publication | Kumar, Binay; Dalal, Jyoti; Sinha, Nidhi; Yadav, Harsh |
| Journal of publication | RSC Adv. |
| Year of publication | 2015 |
| a | 6.8849 ± 0.0006 Å |
| b | 19.6618 ± 0.0016 Å |
| c | 6.4413 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 871.96 ± 0.12 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 46 |
| Hermann-Mauguin space group symbol | I m a 2 |
| Hall space group symbol | I 2 -2a |
| Residual factor for all reflections | 0.0294 |
| Residual factor for significantly intense reflections | 0.0289 |
| Weighted residual factors for significantly intense reflections | 0.0723 |
| Weighted residual factors for all reflections included in the refinement | 0.0727 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 139315 (current) | 2015-06-18 | cif/ Adding structures of 7220791 via cif-deposit CGI script. |
7220791.cif |
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Users of the data should acknowledge the original authors of the
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