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Information card for entry 4509882
Preview
| Coordinates | 4509882.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 5-Methyl-1,3-benzenediol-diethyl N,N'-(1,3-phenylene) dioxalamate complex |
|---|---|
| Formula | C21 H24 N2 O8 |
| Calculated formula | C21 H24 N2 O8 |
| 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 | 4.941 ± 0.0002 Å |
| b | 18.7803 ± 0.0005 Å |
| c | 11.2062 ± 0.0004 Å |
| α | 90° |
| β | 97.223 ± 0.003° |
| γ | 90° |
| Cell volume | 1031.61 ± 0.06 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 11 |
| Hermann-Mauguin space group symbol | P 1 21/m 1 |
| Hall space group symbol | -P 2yb |
| Residual factor for all reflections | 0.0537 |
| Residual factor for significantly intense reflections | 0.042 |
| Weighted residual factors for significantly intense reflections | 0.1085 |
| Weighted residual factors for all reflections included in the refinement | 0.1181 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179634 (current) | 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. |
4509882.cif |
| 104103 | 2014-03-10 | cif/ Adding structures of 4509881, 4509882, 4509883 via cif-deposit CGI script. |
4509882.cif |
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Users of the data should acknowledge the original authors of the
structural data.