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Information card for entry 4036799
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Coordinates | 4036799.cif |
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Original paper (by DOI) | HTML |
Chemical name | 3-((2-(methoxycarbonyl)phenyl)ethynyl)-1-methylquinolin-1-ium hexafluorophosphate(V) |
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Formula | C20 H16 F6 N O2 P |
Calculated formula | C20 H16 F6 N O2 P |
SMILES | [n+]1(cc(cc2ccccc12)C#Cc1ccccc1C(=O)OC)C.[P](F)(F)(F)(F)(F)[F-] |
Title of publication | Dipolar Bent and Linear Acetylenes Substituted by Cationic Quinolinium and Anionic Benzoates. Formation of Mesomeric Betaines. |
Authors of publication | Schmidt, Andreas; Batsyts, Sviatoslav; Smeyanov, Alexey; Freese, Tyll; Hübner, Eike G; Nieger, Martin |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2016 |
Journal volume | 81 |
Journal issue | 10 |
Pages of publication | 4202 - 4209 |
a | 13.8445 ± 0.0005 Å |
b | 8.2667 ± 0.0003 Å |
c | 17.2086 ± 0.0006 Å |
α | 90° |
β | 106.117 ± 0.001° |
γ | 90° |
Cell volume | 1892.09 ± 0.12 Å3 |
Cell temperature | 123 ± 2 K |
Ambient diffraction temperature | 123 ± 2 K |
Number of distinct elements | 6 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.037 |
Residual factor for significantly intense reflections | 0.033 |
Weighted residual factors for significantly intense reflections | 0.0857 |
Weighted residual factors for all reflections included in the refinement | 0.0887 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4036799.html
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