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Information card for entry 4505363
Preview
| Coordinates | 4505363.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C14 H17 N3 S |
|---|---|
| Calculated formula | C14 H17 N3 S |
| SMILES | S=C(N)/C(=C/c1ccc(N(CC)CC)cc1)C#N |
| Title of publication | Vanishing Polymorphism of (2E)-2-Cyano-3-[4-(Diethylamino)phenyl]prop-2-enethioamide: X-ray Structural Study and Polymorph Prediction |
| Authors of publication | Timofeeva, Tatiana V.; Kinnibrugh, Tiffany; Borbulevych, Oleg Ya.; Averkiev, Boris B.; Nesterov, Vladimir N.; Sloan, Andreanne; Antipin, Mikhail Yu. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2004 |
| Journal volume | 4 |
| Journal issue | 6 |
| Pages of publication | 1265 |
| a | 8.753 ± 0.004 Å |
| b | 8.89 ± 0.004 Å |
| c | 10.83 ± 0.005 Å |
| α | 85.44 ± 0.04° |
| β | 69.76 ± 0.03° |
| γ | 63.65 ± 0.03° |
| Cell volume | 705.8 ± 0.6 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0567 |
| Residual factor for significantly intense reflections | 0.0367 |
| Weighted residual factors for significantly intense reflections | 0.0955 |
| Weighted residual factors for all reflections included in the refinement | 0.1001 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4505363.cif |
| 179588 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/53. |
4505363.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4505363.cif |
| 51403 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4505363, 4505364, 4505365 via cif-deposit CGI script. |
4505363.cif |
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Users of the data should acknowledge the original authors of the
structural data.