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Information card for entry 1516353
Preview
| Coordinates | 1516353.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H27 Br2 N3 O4 |
|---|---|
| Calculated formula | C22 H27 Br2 N3 O4 |
| SMILES | [Br-].[Br-].c1cccc(c2cc(c3ccc(cc3)C)cc(c3cccc[nH+]3)n2)[nH+]1.O.O.O.O |
| Title of publication | Water-chloride and water-bromide hydrogen-bonded networks: influence of the nature of the halide ions on the stability of the supramolecular assemblies. |
| Authors of publication | Dey, Biswajit; Choudhury, Somnath Ray; Gamez, Patrick; Vargiu, Attilio Vittorio; Robertazzi, Arturo; Chen, Chih-Yuan; Lee, Hon Man; Jana, Atish Dipankar; Mukhopadhyay, Subrata |
| Journal of publication | The journal of physical chemistry. A |
| Year of publication | 2009 |
| Journal volume | 113 |
| Journal issue | 30 |
| Pages of publication | 8626 - 8634 |
| a | 28.4117 ± 0.0008 Å |
| b | 7.9256 ± 0.0002 Å |
| c | 24.8399 ± 0.0007 Å |
| α | 90° |
| β | 124.153 ± 0.003° |
| γ | 90° |
| Cell volume | 4628.8 ± 0.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0338 |
| Residual factor for significantly intense reflections | 0.0234 |
| Weighted residual factors for significantly intense reflections | 0.0565 |
| Weighted residual factors for all reflections included in the refinement | 0.0594 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1516353.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1516353.cif |
| 114800 | 2014-05-29 | cif/ Adding structures of 1516353 via cif-deposit CGI script. |
1516353.cif |
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Users of the data should acknowledge the original authors of the
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