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Information card for entry 4507121
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Coordinates | 4507121.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | DTPY-buU |
---|---|
Formula | C22 H18 N2 O2 S2 |
Calculated formula | C22 H13.5 N2 O2 S2 |
Title of publication | Nucleobase-Functionalized 1,6-Dithiapyrene-Type Electron-Donors: Supramolecular Assemblies by Complementary Hydrogen-Bonds and π-Stacks |
Authors of publication | Murata, Tsuyoshi; Miyazaki, Eigo; Nakasuji, Kazuhiro; Morita, Yasushi |
Journal of publication | Crystal Growth & Design |
Year of publication | 2012 |
Journal volume | 12 |
Journal issue | 11 |
Pages of publication | 5815 |
a | 12.2288 ± 0.0002 Å |
b | 12.4347 ± 0.0003 Å |
c | 13.5116 ± 0.001 Å |
α | 92.751 ± 0.006° |
β | 109.419 ± 0.008° |
γ | 106.704 ± 0.007° |
Cell volume | 1832.4 ± 0.2 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 | 0.2838 |
Residual factor for significantly intense reflections | 0.0818 |
Weighted residual factors for significantly intense reflections | 0.2358 |
Weighted residual factors for all reflections included in the refinement | 0.2648 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.983 |
Diffraction radiation wavelength | 1.54187 Å |
Diffraction radiation type | CuKα |
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/4507121.html
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Users of the data should acknowledge the original authors of the
structural data.