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Information card for entry 2312562
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Coordinates | 2312562.cif |
---|---|
Original IUCr paper | HTML |
Chemical name | Urea |
---|---|
Formula | C H4 N2 O |
Calculated formula | C H4 N2 O |
Title of publication | TAAM refinement on high-resolution experimental and simulated 3D ED/MicroED data for organic molecules. |
Authors of publication | Kumar, Anil; Jha, Kunal Kumar; Olech, Barbara; Goral, Tomasz; Malinska, Maura; Woźniak, Krzysztof; Dominiak, Paulina Maria |
Journal of publication | Acta crystallographica. Section C, Structural chemistry |
Year of publication | 2024 |
Journal volume | 80 |
Journal issue | Pt 7 |
Pages of publication | 264 - 277 |
a | 5.596 ± 0.003 Å |
b | 5.596 ± 0.003 Å |
c | 4.7164 ± 0.0017 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 147.7 ± 0.12 Å3 |
Cell temperature | 81 K |
Ambient diffraction temperature | 81 K |
Number of distinct elements | 4 |
Space group number | 113 |
Hermann-Mauguin space group symbol | P -4 21 m |
Hall space group symbol | P -4 2ab |
Residual factor for all reflections | 0.1801 |
Residual factor for significantly intense reflections | 0.1628 |
Weighted residual factors for significantly intense reflections | 0.3709 |
Weighted residual factors for all reflections included in the refinement | 0.3866 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.3349 |
Diffraction radiation probe | electron |
Diffraction radiation wavelength | 0.0251 Å |
Diffraction radiation type | electron |
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/2312562.html
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Users of the data should acknowledge the original authors of the
structural data.