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Information card for entry 4002851
Preview
| Coordinates | 4002851.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C25 H22 Cl N3 O5 |
|---|---|
| Calculated formula | C25 H22 Cl N3 O5 |
| SMILES | Clc1ccc(C(=O)n2c3ccc(OC)cc3c(c2C)CC(=O)O)cc1.O=C(N)c1cnccc1 |
| Title of publication | Exploiting the Synergy of Powder X-ray Diffraction and Solid-State NMR Spectroscopy in Structure Determination of Organic Molecular Solids |
| Authors of publication | Dmytro V. Dudenko; P. Andrew Williams; Colan E. Hughes; Oleg N. Antzutkin; Sitaram P. Velaga; Steven P. Brown; Kenneth D. M. Harris |
| Journal of publication | The Journal of Physical Chemistry. C, Nanomaterials and Interfaces |
| Year of publication | 2013 |
| Journal volume | 13 |
| Pages of publication | 12258 - 12265 |
| a | 27.3847 ± 0.001 Å |
| b | 5.01906 ± 0.00016 Å |
| c | 17.1935 ± 0.0006 Å |
| α | 90° |
| β | 97.3103 ± 0.002° |
| γ | 90° |
| Cell volume | 2343.96 ± 0.14 Å3 |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Goodness-of-fit parameter for all reflections | 1.33 |
| Method of determination | powder diffraction |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201403 (current) | 2017-09-28 | cif/ Adding structures of 4002851 via cif-deposit CGI script. |
4002851.cif |
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