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Information card for entry 8107334
Preview
| Coordinates | 8107334.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H18 N2 O6 |
|---|---|
| Calculated formula | C14 H18 N2 O6 |
| Title of publication | Crystal structure of 1,4,8,11-tetraazacyclotetradecane-1,8-diium bis(3,5-dicarboxybenzoate), C28H36N4O12 |
| Authors of publication | Zhou, Qiang; Ou, Guang-Chuan |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2022 |
| Journal volume | 237 |
| Journal issue | 6 |
| Pages of publication | 1205 - 1206 |
| a | 7.4922 ± 0.0011 Å |
| b | 8.3435 ± 0.0012 Å |
| c | 12.1563 ± 0.0018 Å |
| α | 75.207 ± 0.002° |
| β | 81.618 ± 0.002° |
| γ | 78.579 ± 0.002° |
| Cell volume | 716.53 ± 0.18 Å3 |
| Cell temperature | 296.15 K |
| Ambient diffraction temperature | 296.15 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0529 |
| Residual factor for significantly intense reflections | 0.0461 |
| Weighted residual factors for significantly intense reflections | 0.1268 |
| Weighted residual factors for all reflections included in the refinement | 0.1335 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 284429 (current) | 2023-06-09 | cif/ Adding structures of 8107334 via cif-deposit CGI script. |
8107334.cif |
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Users of the data should acknowledge the original authors of the
structural data.