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Information card for entry 7240006
Preview
| Coordinates | 7240006.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H9 F N2 O4 |
|---|---|
| Calculated formula | C14 H9 F N2 O4 |
| SMILES | Fc1ccc2NC(=O)C(=O)c2c1.O=C([O-])c1[nH+]cccc1 |
| Title of publication | Probing the distinct nanomechanical behaviour of a new co-crystal and a known solvate of 5-fluoroisatin and identification of a new polymorph |
| Authors of publication | Mondal, Pradip Kumar; Bhandary, Subhrajyoti; Javoor, Manjunath G.; Cleetus, Annie; Mangalampalli, S. R. N. Kiran; Ramamurty, Upadrasta; Chopra, Deepak |
| Journal of publication | CrystEngComm |
| Year of publication | 2020 |
| Journal volume | 22 |
| Journal issue | 15 |
| Pages of publication | 2566 - 2572 |
| a | 12.8358 ± 0.0007 Å |
| b | 6.172 ± 0.0003 Å |
| c | 15.5627 ± 0.0008 Å |
| α | 90° |
| β | 96.692 ± 0.002° |
| γ | 90° |
| Cell volume | 1224.52 ± 0.11 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0674 |
| Residual factor for significantly intense reflections | 0.047 |
| Weighted residual factors for significantly intense reflections | 0.1074 |
| Weighted residual factors for all reflections included in the refinement | 0.1166 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7240006.cif |
| 257482 | 2020-10-06 | cif/ Updating files of 7240004, 7240005, 7240006, 7240007 Original log message: Adding full bibliography for 7240004--7240007.cif. |
7240006.cif |
| 251613 | 2020-05-05 | cif/ Updating files of 7240004, 7240005, 7240006, 7240007 Original log message: Adding full bibliography for 7240004--7240007.cif. |
7240006.cif |
| 248634 | 2020-03-03 | cif/ Adding structures of 7240004, 7240005, 7240006, 7240007 via cif-deposit CGI script. |
7240006.cif |
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Users of the data should acknowledge the original authors of the
structural data.