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Information card for entry 2300509
Preview
| Coordinates | 2300509.cif |
|---|---|
| Structure factors | 2300509.hkl |
| Original paper (by DOI) | HTML |
| Formula | C6 H9 N3 O6 |
|---|---|
| Calculated formula | C6 H9 N3 O6 |
| SMILES | [O-]c1c(N(=O)=O)cc(N(=O)=O)cc1.O.[NH4+] |
| Title of publication | Hydrogen-bonded supramolecular architecture in nonlinear optical ammonium 2,4-dinitrophenolate hydrate |
| Authors of publication | Prasad, A. Aditya; Meenakshisundaram, S. P. |
| Journal of publication | Journal of Applied Crystallography |
| Year of publication | 2015 |
| Journal volume | 48 |
| Journal issue | 3 |
| a | 9.0136 ± 0.0012 Å |
| b | 21.5 ± 0.003 Å |
| c | 4.7005 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 910.9 ± 0.2 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.05 |
| Residual factor for significantly intense reflections | 0.0392 |
| Weighted residual factors for significantly intense reflections | 0.0756 |
| Weighted residual factors for all reflections included in the refinement | 0.0833 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181919 (current) | 2016-04-06 | hkl/2/30/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/30/05 |
2300509.cif 2300509.hkl |
| 137268 | 2015-05-23 | cif/ hkl/ Adding structures of 2300509 via cif-deposit CGI script. |
2300509.cif 2300509.hkl |
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public domain and licensed under the
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Users of the data should acknowledge the original authors of the
structural data.