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Information card for entry 1502732
Preview
| Coordinates | 1502732.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | 4-(diphenylamino)cinnamaldehyde |
|---|---|
| Formula | C21 H17 N O |
| Calculated formula | C21 H17 N O |
| SMILES | O=C/C=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1 |
| Title of publication | Quadratic and cubic nonlinear optical properties of salts of diquat-based chromophores with diphenylamino substituents. |
| Authors of publication | Coe, Benjamin J.; Fielden, John; Foxon, Simon P.; Helliwell, Madeleine; Brunschwig, Bruce S.; Asselberghs, Inge; Clays, Koen; Olesiak, Joanna; Matczyszyn, Katarzyna; Samoc, Marek |
| Journal of publication | The journal of physical chemistry. A |
| Year of publication | 2010 |
| Journal volume | 114 |
| Journal issue | 45 |
| Pages of publication | 12028 - 12041 |
| a | 8.966 ± 0.001 Å |
| b | 18.422 ± 0.002 Å |
| c | 10.4846 ± 0.0016 Å |
| α | 90° |
| β | 116.327 ± 0.009° |
| γ | 90° |
| Cell volume | 1552.1 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0796 |
| Residual factor for significantly intense reflections | 0.0362 |
| Weighted residual factors for significantly intense reflections | 0.0476 |
| Weighted residual factors for all reflections included in the refinement | 0.0503 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.901 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1502732.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. |
1502732.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502732.cif |
| 36681 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1502732, 1502733 via cif-deposit CGI script. |
1502732.cif |
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Users of the data should acknowledge the original authors of the
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