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Information card for entry 1549979
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| Coordinates | 1549979.cif |
|---|---|
| Structure factors | 1549979.hkl |
| Original IUCr paper | HTML |
| Common name | diglycinium squarate |
|---|---|
| Chemical name | Bis(carboxymethanaminium) 3,4-dioxocyclobut-1-ene-1,2-diolate |
| Formula | C8 H12 N2 O8 |
| Calculated formula | C8 H12 N2 O8 |
| SMILES | C1(=O)C(=O)C([O-])=C1[O-].C(=O)(C[NH3+])O.C(=O)(C[NH3+])O |
| Title of publication | Revision of the crystal structure of `bis(glycine) squaric acid' |
| Authors of publication | Seidel, Rüdiger W. |
| Journal of publication | IUCrData |
| Year of publication | 2018 |
| Journal volume | 3 |
| Journal issue | 9 |
| Pages of publication | x181324 |
| a | 16.805 ± 0.0016 Å |
| b | 8.3008 ± 0.0008 Å |
| c | 15.7976 ± 0.0013 Å |
| α | 90° |
| β | 100.259 ± 0.009° |
| γ | 90° |
| Cell volume | 2168.5 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0479 |
| Residual factor for significantly intense reflections | 0.0426 |
| Weighted residual factors for significantly intense reflections | 0.109 |
| Weighted residual factors for all reflections included in the refinement | 0.1131 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211118 (current) | 2018-09-22 | cif/ hkl/ Adding structures of 1549979 via cif-deposit CGI script. |
1549979.cif 1549979.hkl |
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Users of the data should acknowledge the original authors of the
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