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Information card for entry 7215557
Preview
| Coordinates | 7215557.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H17 N3 O4 |
|---|---|
| Calculated formula | C18 H17 N3 O4 |
| SMILES | O=C(O)c1ccccc1.O=C(O)c1ccccc1.n1c(nccc1)N |
| Title of publication | Co-crystallisation of benzoic acid derivatives with N-containing bases in solution and by mechanical grinding: stoichiometric variants, polymorphism and twinning |
| Authors of publication | Skovsgaard, Signe; Bond, Andrew D. |
| Journal of publication | CrystEngComm |
| Year of publication | 2009 |
| Journal volume | 11 |
| Journal issue | 3 |
| Pages of publication | 444 - 453 |
| a | 13.9348 ± 0.0018 Å |
| b | 8.862 ± 0.0011 Å |
| c | 14.1261 ± 0.0017 Å |
| α | 90° |
| β | 100.712 ± 0.004° |
| γ | 90° |
| Cell volume | 1714 ± 0.4 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 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 | 0.1135 |
| Residual factor for significantly intense reflections | 0.0339 |
| Weighted residual factors for significantly intense reflections | 0.0612 |
| Weighted residual factors for all reflections included in the refinement | 0.0674 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.682 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Duplicate of | 7200221 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 218435 (current) | 2019-09-18 | cif/7/21/55/ Marked entries 7215554-7215564 as duplicates of entries 7200218-7200228. |
7215557.cif |
| 218434 | 2019-09-18 | cif/7/21/55/ Updated bibliographic information in entries 7215554-7215564. |
7215557.cif |
| 180486 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/55. |
7215557.cif |
| 112522 | 2014-05-02 | cif/ Adding structures of 7215554, 7215555, 7215556, 7215557, 7215558, 7215559, 7215560, 7215561, 7215562, 7215563, 7215564 via cif-deposit CGI script. |
7215557.cif |
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Users of the data should acknowledge the original authors of the
structural data.