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Information card for entry 4001515
Preview
| Coordinates | 4001515.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | N-(2-aminoethyl)-4-nitroaniline - propionic acid (salt) |
|---|---|
| Formula | C11 H17 N3 O4 |
| Calculated formula | C11 H17 N3 O4 |
| SMILES | CCC(=O)[O-].[NH3+]CCNc1ccc(cc1)N(=O)=O |
| Title of publication | Second Harmonic Generation from a Homologous Series of Molecular Crystals: Impact of Supramolecular Interactions |
| Authors of publication | Prakash, M. Jaya; Radhakrishnan, T. P. |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2006 |
| Journal volume | 18 |
| Journal issue | 13 |
| Pages of publication | 2943 |
| a | 10.3601 ± 0.0008 Å |
| b | 12.1853 ± 0.0009 Å |
| c | 10.5378 ± 0.0008 Å |
| α | 90° |
| β | 101.082 ± 0.002° |
| γ | 90° |
| Cell volume | 1305.5 ± 0.17 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 n 1 |
| Hall space group symbol | P -2yac |
| Residual factor for all reflections | 0.0718 |
| Residual factor for significantly intense reflections | 0.0506 |
| Weighted residual factors for significantly intense reflections | 0.1065 |
| Weighted residual factors for all reflections included in the refinement | 0.1108 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301811 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/00/ Each referenced PubChem compound corresponds to the full crystal structure. |
4001515.cif |
| 178377 | 2016-03-21 | cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00. |
4001515.cif |
| 120073 | 2014-07-11 | Adding DOIs to range 4/00 structures. | 4001515.cif |
| 47585 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 4001513, 4001514, 4001515, 4001516 via cif-deposit CGI script. |
4001515.cif |
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Users of the data should acknowledge the original authors of the
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