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Information card for entry 1566502
Preview
| Coordinates | 1566502.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | urea |
|---|---|
| Formula | C H4 N2 O |
| Calculated formula | C H4 N2 O |
| SMILES | C(=O)(N)N |
| Title of publication | Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions |
| Authors of publication | Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar |
| Journal of publication | IUCrJ |
| Year of publication | 2022 |
| Journal volume | 9 |
| Journal issue | 2 |
| Pages of publication | 286 - 297 |
| a | 5.578 ± 0.0006 Å |
| b | 5.578 ± 0.0006 Å |
| c | 4.686 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 145.8 ± 0.03 Å3 |
| Cell temperature | 123.15 K |
| Ambient diffraction temperature | 123 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 | 0.0248 |
| Residual factor for significantly intense reflections | 0.0138 |
| Weighted residual factors for significantly intense reflections | 0.018 |
| Weighted residual factors for all reflections included in the refinement | 0.018 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.9273 |
| Diffraction radiation wavelength | 0.5996 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 273207 (current) | 2022-03-02 | cif/ Adding structures of 1566428, 1566429, 1566430, 1566431, 1566432, 1566433, 1566434, 1566435, 1566436, 1566437, 1566438, 1566439, 1566440, 1566441, 1566442, 1566443, 1566444, 1566445, 1566446, 1566447, 1566448, 1566449, 1566450, 1566451, 1566452, 1566453, 1566454, 1566455, 1566456, 1566457, 1566458, 1566459, 1566460, 1566461, 1566462, 1566463, 1566464, 1566465, 1566466, 1566467, 1566468, 1566469, 1566470, 1566471, 1566472, 1566473, 1566474, 1566475, 1566476, 1566477, 1566478, 1566479, 1566480, 1566481, 1566482, 1566483, 1566484, 1566485, 1566486, 1566487, 1566488, 1566489, 1566490, 1566491, 1566492, 1566493, 1566494, 1566495, 1566496, 1566497, 1566498, 1566499, 1566500, 1566501, 1566502, 1566503, 1566504, 1566505, 1566506, 1566507, 1566508, 1566509, 1566510, 1566511, 1566512, 1566513, 1566514, 1566515, 1566516, 1566517, 1566518, 1566519, 1566520 via cif-deposit CGI script. |
1566502.cif |
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Users of the data should acknowledge the original authors of the
structural data.