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Information card for entry 7112886
Preview
Coordinates | 7112886.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C4 H8 Br N2 O5 Rb |
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Calculated formula | C4 H8 Br N2 O5 Rb |
SMILES | C1(=O)NC(=O)CC(N1)=O.[Rb+].O.[Br-].O |
Title of publication | From unexpected reactions to a new family of ionic co-crystals: the case of barbituric acid with alkali bromides and caesium iodide. |
Authors of publication | Braga, Dario; Grepioni, Fabrizia; Maini, Lucia; Prosperi, Susanna; Gobetto, Roberto; Chierotti, Michele R. |
Journal of publication | Chemical communications (Cambridge, England) |
Year of publication | 2010 |
Journal volume | 46 |
Journal issue | 41 |
Pages of publication | 7715 - 7717 |
a | 7.223 ± 0.002 Å |
b | 8.327 ± 0.001 Å |
c | 17.384 ± 0.003 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1045.6 ± 0.4 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 6 |
Space group number | 62 |
Hermann-Mauguin space group symbol | P n m a |
Hall space group symbol | -P 2ac 2n |
Residual factor for all reflections | 0.0545 |
Residual factor for significantly intense reflections | 0.0331 |
Weighted residual factors for significantly intense reflections | 0.0693 |
Weighted residual factors for all reflections included in the refinement | 0.0719 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.892 |
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/7112886.html
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