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Information card for entry 2023244
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Coordinates | 2023244.cif |
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Original IUCr paper | HTML |
Common name | Propane-1,3-diaminium squarate dihydrate |
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Chemical name | Propane-1,3-diaminium 3,4-dioxocyclobutene-1,2-diolate dihydrate |
Formula | C7 H16 N2 O6 |
Calculated formula | C7 H16 N2 O6 |
Title of publication | Crystal structure of propane-1,3-diaminium squarate dihydrate |
Authors of publication | Seidel, Rüdiger W.; Kolev, Tsonko M. |
Journal of publication | Acta Crystallographica Section E Crystallographic Communications |
Year of publication | 2024 |
Journal volume | 80 |
Journal issue | 9 |
Pages of publication | 973 - 975 |
a | 11.2716 ± 0.0002 Å |
b | 11.2716 ± 0.0002 Å |
c | 4.331 ± 0.0001 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 550.249 ± 0.019 Å3 |
Cell temperature | 105 ± 2 K |
Ambient diffraction temperature | 105 ± 2 K |
Number of distinct elements | 4 |
Space group number | 100 |
Hermann-Mauguin space group symbol | P 4 b m |
Hall space group symbol | P 4 -2ab |
Residual factor for all reflections | 0.0282 |
Residual factor for significantly intense reflections | 0.0268 |
Weighted residual factors for significantly intense reflections | 0.069 |
Weighted residual factors for all reflections included in the refinement | 0.0702 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.093 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
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294313 (current) | 2024-08-31 | cif/ Adding structures of 2023244 via cif-deposit CGI script. |
2023244.cif |
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