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Information card for entry 4516364
Preview
Coordinates | 4516364.cif |
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Original paper (by DOI) | HTML |
Formula | C20 H16 N2 O S2 |
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Calculated formula | C20 H16 N2 O S2 |
SMILES | S(c1c(OC)c2c(nc1)cccc2)c1c2c(ncc1SC)cccc2 |
Title of publication | Experimental and Theoretical Charge Density Studies of Chalcogen Bonding and Other Intermolecular Contacts in 4-[[4-(Methoxy)-3-quinolinyl]thio]-3-thiomethylquinoline |
Authors of publication | Pyziak, Mikołaj; Pyziak, Jadwiga; Hoffmann, Marcin; Kubicki, Maciej |
Journal of publication | Crystal Growth & Design |
Year of publication | 2015 |
Journal volume | 15 |
Journal issue | 11 |
Pages of publication | 5223 |
a | 9.2605 ± 0.0008 Å |
b | 10.5797 ± 0.0012 Å |
c | 10.7704 ± 0.0015 Å |
α | 60.921 ± 0.01° |
β | 85.569 ± 0.012° |
γ | 65.892 ± 0.009° |
Cell volume | 832 ± 0.2 Å3 |
Cell temperature | 110 ± 1 K |
Ambient diffraction temperature | 110 ± 1 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 | 0.0668 |
Residual factor for significantly intense reflections | 0.0391 |
Weighted residual factors for significantly intense reflections | 0.0269 |
Weighted residual factors for all reflections included in the refinement | 0.069 |
Goodness-of-fit parameter for all reflections included in the refinement | 3.605 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4516364.html
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