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Information card for entry 7226550
Preview
| Coordinates | 7226550.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H11 N3 O6 |
|---|---|
| Calculated formula | C15 H11 N3 O6 |
| SMILES | c1cccc2c1[nH]c[nH+]2.c1(c(cccc1C(=O)O)N(=O)=O)C(=O)[O-] |
| Title of publication | Crystal growth and physical properties of the organic salt benzimidazolium 3-nitrophthalate |
| Authors of publication | Mekala, R.; Mani, Rajaboopathi; Rietveld, Ivo B.; Jagdish, P.; Mathammal, R.; Jiang, Huaidong |
| Journal of publication | CrystEngComm |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 42 |
| Pages of publication | 8194 |
| a | 7.6484 ± 0.0005 Å |
| b | 16.6146 ± 0.0011 Å |
| c | 11.9576 ± 0.0007 Å |
| α | 90° |
| β | 108.111 ± 0.001° |
| γ | 90° |
| Cell volume | 1444.23 ± 0.16 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.047 |
| Residual factor for significantly intense reflections | 0.0358 |
| Weighted residual factors for significantly intense reflections | 0.0846 |
| Weighted residual factors for all reflections included in the refinement | 0.0953 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7226550.cif |
| 188100 | 2016-11-08 | cif/ Updating files of 7226550 Original log message: Adding full bibliography for 7226550.cif. |
7226550.cif |
| 186567 | 2016-09-15 | cif/ Adding structures of 7226550 via cif-deposit CGI script. |
7226550.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.