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Information card for entry 7230287
Preview
| Coordinates | 7230287.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2-Methylbenzylammonium Formate |
|---|---|
| Formula | C9 H13 N O2 |
| Calculated formula | C9 H13 N O2 |
| Title of publication | π-Choreography in aromatic ammonium formate solids |
| Authors of publication | Oberle, Carl D.; Bequette, Dylan G.; Brewer, Taylor K.; Terry, Traviona R. R.; Beatty, Alicia M. |
| Journal of publication | CrystEngComm |
| Year of publication | 2018 |
| Journal volume | 20 |
| Journal issue | 13 |
| Pages of publication | 1899 |
| a | 6.9761 ± 0.0006 Å |
| b | 7.6181 ± 0.0006 Å |
| c | 8.3283 ± 0.0007 Å |
| α | 90° |
| β | 94.646 ± 0.004° |
| γ | 90° |
| Cell volume | 441.15 ± 0.06 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296.15 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0718 |
| Residual factor for significantly intense reflections | 0.0709 |
| Weighted residual factors for significantly intense reflections | 0.2021 |
| Weighted residual factors for all reflections included in the refinement | 0.2041 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.114 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7230287.cif |
| 229057 | 2019-11-17 | cif/ Updating files of 7230287, 7230288, 7230289, 7230290, 7230291, 7230292, 7230293, 7230294 Original log message: Adding full bibliography for 7230287--7230294.cif. |
7230287.cif |
| 206915 | 2018-03-13 | cif/ Adding structures of 7230287, 7230288, 7230289, 7230290, 7230291, 7230292, 7230293, 7230294 via cif-deposit CGI script. |
7230287.cif |
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Users of the data should acknowledge the original authors of the
structural data.