Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7214488
Preview
| Coordinates | 7214488.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | bis(methylurea) fumaric acid |
|---|---|
| Chemical name | bis(N-methylurea) trans-butenedioic acid |
| Formula | C8 H16 N4 O6 |
| Calculated formula | C8 H16 N4 O6 |
| SMILES | C(=C\C(=O)O)/C(=O)O.C(=O)(NC)N.C(=O)(NC)N |
| Title of publication | Engineering short, strong hydrogen bonds in urea di-carboxylic acid complexes |
| Authors of publication | Jones, Andrew O. F.; Leech, Charlotte K.; McIntyre, Garry J.; Wilson, Chick C.; Thomas, Lynne H. |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 35 |
| Pages of publication | 8177 |
| a | 8.5509 ± 0.0016 Å |
| b | 5.5691 ± 0.0008 Å |
| c | 13.909 ± 0.002 Å |
| α | 90° |
| β | 102.959 ± 0.007° |
| γ | 90° |
| Cell volume | 645.49 ± 0.18 Å3 |
| Cell temperature | 200 K |
| Ambient diffraction temperature | 200 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 | 0.0656 |
| Residual factor for significantly intense reflections | 0.0398 |
| Weighted residual factors for significantly intense reflections | 0.0933 |
| Weighted residual factors for all reflections included in the refinement | 0.1043 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180475 (current) | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/44. |
7214488.cif |
| 123391 | 2014-09-08 | cif/ Updating files of 7214477, 7214478, 7214479, 7214480, 7214481, 7214482, 7214483, 7214484, 7214485, 7214486, 7214487, 7214488, 7214489, 7214490, 7214491, 7214492, 7214493, 7214494, 7214495, 7214496, 7214497, 7214498, 7214499, 7214500, 7214501, 7214502, 7214503, 7214504, 7214505, 7214506, 7214507, 7214508, 7214509 Original log message: Adding full bibliography for 7214477--7214509.cif. |
7214488.cif |
| 110108 | 2014-04-18 | cif/ Adding structures of 7214477, 7214478, 7214479, 7214480, 7214481, 7214482, 7214483, 7214484, 7214485, 7214486, 7214487, 7214488, 7214489, 7214490, 7214491, 7214492, 7214493, 7214494, 7214495, 7214496, 7214497, 7214498, 7214499, 7214500, 7214501, 7214502, 7214503, 7214504, 7214505, 7214506, 7214507, 7214508, 7214509 via cif-deposit CGI script. |
7214488.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.