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Information card for entry 7248741
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Coordinates | 7248741.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C24 H20 N12 O6 |
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Calculated formula | C24 H20 N12 O6 |
Title of publication | Tuning energetic properties through co-crystallisation – a high-pressure experimental and computational study of nitrotriazolone : 4,4’-bipyridine. |
Authors of publication | Christopher, Imogen; Liu, Xiaojiao; Lloyd, Hayleigh J.; Bull, Craig L.; Funnell, Nicholas P.; Portius, Peter; Michalchuk, Adam A.L.; Kennedy, Stuart R.; Pulham, Colin R.; Morrison, Carole |
Journal of publication | Physical Chemistry Chemical Physics |
Year of publication | 2024 |
a | 7.6153 ± 0.0011 Å |
b | 5.7099 ± 0.0004 Å |
c | 26.8265 ± 0.0019 Å |
α | 90° |
β | 90.275 ± 0.007° |
γ | 90° |
Cell volume | 1166.5 ± 0.2 Å3 |
Cell temperature | 296.1 K |
Ambient diffraction temperature | 296.1 K |
Number of distinct elements | 4 |
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 | 0.0671 |
Residual factor for significantly intense reflections | 0.0527 |
Weighted residual factors for significantly intense reflections | 0.1371 |
Weighted residual factors for all reflections included in the refinement | 0.1509 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.118 |
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/7248741.html
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Users of the data should acknowledge the original authors of the
structural data.