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Information card for entry 7243374
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Coordinates | 7243374.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | N,N-dimethylurea 2,4-dinitrobenzoate 1:1 |
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Formula | C10 H12 N4 O7 |
Calculated formula | C10 H12 N4 O7 |
Title of publication | A quantum crystallographic approach to short hydrogen bonds. |
Authors of publication | Saunders, Lucy K.; Pallipurath, Anuradha R.; Gutmann, Matthias J.; Nowell, Harriott; Zhang, Ningjin; Allan, David R. |
Journal of publication | CrystEngComm |
Year of publication | 2021 |
Journal volume | 23 |
Journal issue | 35 |
Pages of publication | 6180 - 6190 |
a | 19.157 ± 0.006 Å |
b | 5.791 ± 0.002 Å |
c | 22.956 ± 0.007 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2546.7 ± 1.4 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.0957 |
Residual factor for significantly intense reflections | 0.0886 |
Weighted residual factors for significantly intense reflections | 0.2142 |
Weighted residual factors for all reflections included in the refinement | 0.2274 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
Diffraction radiation wavelength | 0.25 Å |
Diffraction radiation type | neutron |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7243374.html
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