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Information card for entry 1506408
Preview
| Coordinates | 1506408.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C10 H14 N2 O2 S |
|---|---|
| Calculated formula | C10 H14 N2 O2 S |
| SMILES | c1(ccc(cc1)N(=O)=O)SNC(C)(C)C |
| Title of publication | Influence of pi-stacking on the resonant enhancement of the second-order nonlinear optical response of dipolar chromophores. |
| Authors of publication | Zhang, Wei; Cozzolino, Anthony F.; Mahmoudkhani, Amir H.; Tulumello, Mark; Mansour, Sarah; Vargas-Baca, Ignacio |
| Journal of publication | The journal of physical chemistry. B |
| Year of publication | 2005 |
| Journal volume | 109 |
| Journal issue | 39 |
| Pages of publication | 18378 - 18384 |
| a | 24.37 ± 0.009 Å |
| b | 31.908 ± 0.011 Å |
| c | 5.941 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4620 ± 3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 43 |
| Hermann-Mauguin space group symbol | F d d 2 |
| Hall space group symbol | F 2 -2d |
| Residual factor for all reflections | 0.052 |
| Residual factor for significantly intense reflections | 0.035 |
| Weighted residual factors for significantly intense reflections | 0.079 |
| Weighted residual factors for all reflections included in the refinement | 0.086 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| 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. |
1506408.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. |
1506408.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506408.cif |
| 50289 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 1506408 via cif-deposit CGI script. |
1506408.cif |
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Users of the data should acknowledge the original authors of the
structural data.