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Information card for entry 1511978
Preview
| Coordinates | 1511978.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C11 H15 N O2 |
|---|---|
| Calculated formula | C11 H15 N O2 |
| SMILES | O=Cc1c(O)cc(N(CC)CC)cc1 |
| Title of publication | Excited State Intramolecular Charge Transfer Suppressed Proton Transfer Process in 4-(Diethylamino)-2-hydroxybenzaldehyde. |
| Authors of publication | Jana, Sankar; Dalapati, Sasanka; Guchhait, Nikhil |
| Journal of publication | The journal of physical chemistry. A |
| Year of publication | 2013 |
| Journal volume | 117 |
| Journal issue | 21 |
| Pages of publication | 4367 - 4376 |
| a | 7.1242 ± 0.0003 Å |
| b | 8.2157 ± 0.0004 Å |
| c | 9.3814 ± 0.0004 Å |
| α | 94.357 ± 0.002° |
| β | 107.054 ± 0.002° |
| γ | 96.473 ± 0.002° |
| Cell volume | 518.16 ± 0.04 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0727 |
| Residual factor for significantly intense reflections | 0.0633 |
| Weighted residual factors for significantly intense reflections | 0.1918 |
| Weighted residual factors for all reflections included in the refinement | 0.2042 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1511978.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1511978.cif |
| 87162 | 2013-07-14 | cif/ Adding structures of 1511978 via cif-deposit CGI script. |
1511978.cif |
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Users of the data should acknowledge the original authors of the
structural data.