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Information card for entry 1573870
Preview
| Coordinates | 1573870.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C7 H2.4 O6.2 V |
|---|---|
| Calculated formula | C7 O5 V |
| Title of publication | Exceeding flexpectations: a combined experimental and computational investigation of structural flexibility in 3-dimensional linker-based metal–organic frameworks |
| Authors of publication | Smoljan, Courtney S.; Formalik, Filip; Barsoum, Michael L.; Fahy, Kira M.; Gaidimas, Madeleine A.; Son, Florencia A.; Xie, Haomiao; Idrees, Karam B.; Farha, Omar K.; Snurr, Randall Q. |
| Journal of publication | Chemical Science |
| Year of publication | 2025 |
| a | 16.342 ± 0.003 Å |
| b | 6.8717 ± 0.0008 Å |
| c | 10.284 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1154.9 ± 0.4 Å3 |
| Cell temperature | 111 ± 2 K |
| Ambient diffraction temperature | 111.15 K |
| Number of distinct elements | 4 |
| Space group number | 74 |
| Hermann-Mauguin space group symbol | I m m a |
| Hall space group symbol | -I 2b 2 |
| Residual factor for all reflections | 0.1523 |
| Residual factor for significantly intense reflections | 0.1448 |
| Weighted residual factors for significantly intense reflections | 0.3655 |
| Weighted residual factors for all reflections included in the refinement | 0.3719 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.594 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 297670 (current) | 2025-02-11 | cif/ Adding structures of 1573870 via cif-deposit CGI script. |
1573870.cif |
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Users of the data should acknowledge the original authors of the
structural data.