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Information card for entry 7246777
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| Coordinates | 7246777.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H30 O13 |
|---|---|
| Calculated formula | C14 H30 O13 |
| Title of publication | One-bond <sup>13</sup>C-<sup>13</sup>C spin-coupling constants in saccharides: a comparison of experimental and calculated values by density functional theory using solid-state <sup>13</sup>C NMR and X-ray crystallography. |
| Authors of publication | Tetrault, Timothy; Meredith, Reagan J.; Yoon, Mi-Kyung; Canizares, Christopher; Oliver, Allen G.; Carmichael, Ian; Serianni, Anthony S. |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2023 |
| Journal volume | 25 |
| Journal issue | 23 |
| Pages of publication | 16048 - 16059 |
| a | 7.3491 ± 0.0002 Å |
| b | 7.3491 ± 0.0002 Å |
| c | 34.1307 ± 0.0012 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1843.37 ± 0.1 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 92 |
| Hermann-Mauguin space group symbol | P 41 21 2 |
| Hall space group symbol | P 4abw 2nw |
| Residual factor for all reflections | 0.0215 |
| Residual factor for significantly intense reflections | 0.0213 |
| Weighted residual factors for significantly intense reflections | 0.0577 |
| Weighted residual factors for all reflections included in the refinement | 0.0579 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.099 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 284979 (current) | 2023-07-05 | cif/ Updating files of 7246773, 7246774, 7246775, 7246776, 7246777, 7246778, 7246779 Original log message: Adding full bibliography for 7246773--7246779.cif. |
7246777.cif |
| 283708 | 2023-05-12 | cif/ Adding structures of 7246773, 7246774, 7246775, 7246776, 7246777, 7246778, 7246779 via cif-deposit CGI script. |
7246777.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.