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Information card for entry 4510468
Preview
| Coordinates | 4510468.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H22 N2 O3 |
|---|---|
| Calculated formula | C12 H22 N2 O3 |
| SMILES | O=C1C([O-])=C(N(CC)CC)C1=O.[NH2+](CC)CC |
| Title of publication | Experimental and Theoretical Study of Aromaticity Effects in the Solid State Architecture on Squaric Acid Derivatives |
| Authors of publication | Prohens, Rafel; Portell, Anna; Font-Bardia, Mercè; Bauzá, Antonio; Frontera, Antonio |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 5 |
| Pages of publication | 2578 |
| a | 7.041 ± 0.004 Å |
| b | 12.717 ± 0.005 Å |
| c | 16.156 ± 0.007 Å |
| α | 90° |
| β | 104.25 ± 0.03° |
| γ | 90° |
| Cell volume | 1402.1 ± 1.2 Å3 |
| Cell temperature | 105 ± 2 K |
| Ambient diffraction temperature | 105 ± 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 | 0.0814 |
| Residual factor for significantly intense reflections | 0.0604 |
| Weighted residual factors for significantly intense reflections | 0.1673 |
| Weighted residual factors for all reflections included in the refinement | 0.1815 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.123 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179651 (current) | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/04. |
4510468.cif |
| 115633 | 2014-06-05 | cif/ Updating files of 4510466, 4510467, 4510468, 4510469, 4510470, 4510471 Original log message: Adding full bibliography for 4510466--4510471.cif. |
4510468.cif |
| 110772 | 2014-04-20 | cif/ Adding structures of 4510468 via cif-deposit CGI script. |
4510468.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.