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Information card for entry 7215560
Preview
| Coordinates | 7215560.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H24 N2 O6 |
|---|---|
| Calculated formula | C20 H24 N2 O6 |
| SMILES | O=C([O-])c1c(O)cccc1.[O-]C(=O)c1c(O)cccc1.[NH+]12CC[NH+](CC1)CC2 |
| 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 | 17.7236 ± 0.0006 Å |
| b | 22.0059 ± 0.0007 Å |
| c | 9.8501 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3841.8 ± 0.2 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 56 |
| Hermann-Mauguin space group symbol | P c c n |
| Hall space group symbol | -P 2ab 2ac |
| Residual factor for all reflections | 0.0552 |
| Residual factor for significantly intense reflections | 0.0431 |
| Weighted residual factors for significantly intense reflections | 0.1166 |
| Weighted residual factors for all reflections included in the refinement | 0.1273 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Duplicate of | 7200224 |
| 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. |
7215560.cif |
| 218434 | 2019-09-18 | cif/7/21/55/ Updated bibliographic information in entries 7215554-7215564. |
7215560.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. |
7215560.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. |
7215560.cif |
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Users of the data should acknowledge the original authors of the
structural data.