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Information card for entry 1547273
Preview
| Coordinates | 1547273.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 2-(10-Octyl-10<i>H</i>-phenothiazin-3-ylmethylene)-malononitrile |
|---|---|
| Chemical name | 2-(10-Octyl-10<i>H</i>-phenothiazin-3-ylmethylene)-malononitrile |
| Formula | C24 H25 N3 S |
| Calculated formula | C24 H25 N3 S |
| SMILES | S1c2c(N(c3c1cccc3)CCCCCCCC)ccc(c2)C=C(C#N)C#N |
| Title of publication | Synthesis and structural properties of 2-((10-alkyl-10H-phenothiazin-3-yl)methylene)malononitrile derivatives; a combined experimental and theoretical insight |
| Authors of publication | Fatimah Ali Al-Zahrani; Muhammad Nadeem Arshad; Abdullah M. Asiri; Tariq Mahmood; Mazhar Amjad Gilani; Reda M. El-shishtawy |
| Journal of publication | Chemistry Central Journal |
| Year of publication | 2016 |
| Journal volume | 10 |
| Pages of publication | 13 |
| a | 16.4823 ± 0.0007 Å |
| b | 16.9423 ± 0.0008 Å |
| c | 17.6368 ± 0.0007 Å |
| α | 106.027 ± 0.004° |
| β | 110.499 ± 0.004° |
| γ | 96.744 ± 0.004° |
| Cell volume | 4306.6 ± 0.4 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 | 0.2263 |
| Residual factor for significantly intense reflections | 0.0752 |
| Weighted residual factors for significantly intense reflections | 0.1474 |
| Weighted residual factors for all reflections included in the refinement | 0.2185 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211409 (current) | 2018-10-12 | cif/1/54/72/ Correcting the values of the _chemical_name_systematic and _chemical_name_common data items in entry 1547273 by replacing the '<i/>' substring with the '</i>' substring after consulting the original publication. |
1547273.cif |
| 201105 | 2017-09-21 | cif/ Adding structures of 1547273 via cif-deposit CGI script. |
1547273.cif |
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Users of the data should acknowledge the original authors of the
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