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Information card for entry 7244957
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Coordinates | 7244957.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C4 H6 N2 |
---|---|
Calculated formula | C4 H6 N2 |
Title of publication | Exploring the excited-state charge transfer fluorescence profile of 7-hydroxycoumarin and 2-methylimidazole – a combined X-ray diffraction and theoretical approach |
Authors of publication | Hawkins, Bryson A.; Najib, Elias; Du, Jonathan J.; Lai, Felcia; Platts, James A.; Groundwater, Paul W.; Hibbs, David E. |
Journal of publication | Physical Chemistry Chemical Physics |
Year of publication | 2022 |
a | 6.018 ± 0.0002 Å |
b | 8.1483 ± 0.0004 Å |
c | 9.6871 ± 0.0003 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 475.02 ± 0.03 Å3 |
Cell temperature | 120.1 ± 0.3 K |
Ambient diffraction temperature | 120.1 ± 0.3 K |
Number of distinct elements | 3 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.0584 |
Residual factor for significantly intense reflections | 0.0509 |
Weighted residual factors for significantly intense reflections | 0.1362 |
Weighted residual factors for all reflections included in the refinement | 0.1406 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
Diffraction radiation probe | x-ray |
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/7244957.html
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structural data.