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Information card for entry 1506816
Preview
| Coordinates | 1506816.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C12 H11 N5 S |
|---|---|
| Calculated formula | C12 H11 N5 S |
| SMILES | s1c(c(C)cc1)/C=N/C(=C(\N)C#N)C#N.N#CC |
| Title of publication | Thermally Stable Heterocyclic Imines as New Potential Nonlinear Optical Materials† |
| Authors of publication | Nesterov, Volodymyr V.; Antipin, Mikhail Yu.; Nesterov, Vladimir N.; Moore, Craig E.; Cardelino, Beatriz H.; Timofeeva, Tatiana V. |
| Journal of publication | The Journal of Physical Chemistry B |
| Year of publication | 2004 |
| Journal volume | 108 |
| Journal issue | 25 |
| Pages of publication | 8531 |
| a | 6.631 ± 0.0013 Å |
| b | 28.084 ± 0.006 Å |
| c | 7.325 ± 0.0015 Å |
| α | 90° |
| β | 90.12 ± 0.03° |
| γ | 90° |
| Cell volume | 1364.1 ± 0.5 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.2457 |
| Residual factor for significantly intense reflections | 0.079 |
| Weighted residual factors for significantly intense reflections | 0.1927 |
| Weighted residual factors for all reflections included in the refinement | 0.2639 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| 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. |
1506816.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. |
1506816.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506816.cif |
| 51456 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1506816 via cif-deposit CGI script. |
1506816.cif |
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Users of the data should acknowledge the original authors of the
structural data.