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Information card for entry 4509210
Preview
| Coordinates | 4509210.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H21 N3 O3 |
|---|---|
| Calculated formula | C15 H21 N3 O3 |
| SMILES | c1(cc(cc(c1)C(=O)NCC)C(=O)NCC)C(=O)NCC |
| Title of publication | Influence of the Aliphatic Wrapping in the Crystal Structure of Benzene Tricarboxamide Supramolecular Polymers |
| Authors of publication | Jiménez, Claudio A.; Belmar, Julio B.; Ortíz, Leandro; Hidalgo, Paulina; Fabelo, Oscar; Pasán, Jorge; Ruiz-Pérez, Catalina |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2009 |
| Journal volume | 9 |
| Journal issue | 12 |
| Pages of publication | 4987 |
| a | 7.044 ± 0.003 Å |
| b | 11.932 ± 0.005 Å |
| c | 18.271 ± 0.006 Å |
| α | 90 ± 0.02° |
| β | 90 ± 0.03° |
| γ | 90 ± 0.04° |
| Cell volume | 1535.7 ± 1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0715 |
| Residual factor for significantly intense reflections | 0.0457 |
| Weighted residual factors for significantly intense reflections | 0.0768 |
| Weighted residual factors for all reflections included in the refinement | 0.0852 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.116 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4509210.cif |
| 179628 | 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 4/50/92. |
4509210.cif |
| 97167 | 2014-01-29 | cif/ Adding structures of 4509210 via cif-deposit CGI script. |
4509210.cif |
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Users of the data should acknowledge the original authors of the
structural data.