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Information card for entry 7053363
Preview
Coordinates | 7053363.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C12 H9 N3 O2 S |
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Calculated formula | C12 H9 N3 O2 S |
SMILES | S(=O)(=O)(c1cccc2cccnc12)n1cccn1 |
Title of publication | 8-Quinoline based ligands and their metallic derivatives: A structural and statistical investigation of quinoline π‒π stacking interactions |
Authors of publication | Semeniuc, Radu F.; Reamer, Thomas J.; Smith, Mark D. |
Journal of publication | New Journal of Chemistry |
Year of publication | 2010 |
Journal volume | 34 |
Journal issue | 3 |
Pages of publication | 439 |
a | 7.273 ± 0.0004 Å |
b | 8.8712 ± 0.0005 Å |
c | 9.7087 ± 0.0005 Å |
α | 81.238 ± 0.001° |
β | 70.799 ± 0.001° |
γ | 67.737 ± 0.001° |
Cell volume | 547.19 ± 0.05 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0355 |
Residual factor for significantly intense reflections | 0.0334 |
Weighted residual factors for significantly intense reflections | 0.0852 |
Weighted residual factors for all reflections included in the refinement | 0.0866 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.086 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7053363.html
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