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Information card for entry 4509881
Preview
| Coordinates | 4509881.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1,3-Benzenediol-diethyl N,N'-(1,3-phenylene)dioxalamate complex |
|---|---|
| Formula | C74 H82 N8 O30 |
| Calculated formula | C74 H82 N8 O30 |
| SMILES | c1(cc(ccc1)NC(=O)C(=O)OCC)NC(=O)C(=O)OCC.c1(cc(ccc1)O)O.c1(cc(ccc1)NC(=O)C(=O)OCC)NC(=O)C(=O)OCC.c1(cc(ccc1)O)O.c1(cc(ccc1)NC(=O)C(=O)OCC)NC(=O)C(=O)OCC.c1(cc(ccc1)O)O.c1(cc(ccc1)NC(=O)C(=O)OCC)NC(=O)C(=O)OCC |
| Title of publication | Molecular Complexes of DiethylN,N′-1,3-Phenyldioxalamate and Resorcinols: Conformational Switching through Intramolecular Three-Centered Hydrogen-Bonding |
| Authors of publication | González-González, Juan Saulo; Martínez-Martínez, Francisco J.; García-Báez, Efrén V.; Cruz, Alejandro; Morín-Sánchez, Luis M.; Rojas-Lima, Susana; Padilla-Martínez, Itzia I. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 2 |
| Pages of publication | 628 |
| a | 15.1465 ± 0.0004 Å |
| b | 17.4664 ± 0.0006 Å |
| c | 17.4943 ± 0.0005 Å |
| α | 113.765 ± 0.003° |
| β | 108.654 ± 0.002° |
| γ | 98.054 ± 0.002° |
| Cell volume | 3815.2 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.105 |
| Residual factor for significantly intense reflections | 0.0887 |
| Weighted residual factors for significantly intense reflections | 0.277 |
| Weighted residual factors for all reflections included in the refinement | 0.2962 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4509881.cif |
| 179634 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/98. |
4509881.cif |
| 104103 | 2014-03-10 | cif/ Adding structures of 4509881, 4509882, 4509883 via cif-deposit CGI script. |
4509881.cif |
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Users of the data should acknowledge the original authors of the
structural data.