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Information card for entry 7241954
Preview
| Coordinates | 7241954.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H8 Cl5 N O |
|---|---|
| Calculated formula | C12 H8 Cl5 N O |
| SMILES | Clc1c(O)c(Cl)c(Cl)c(Cl)c1Cl.n1ccc(cc1)C |
| Title of publication | Suppression of isotopic polymorphism |
| Authors of publication | Funnell, Nicholas P.; Allan, David R.; Maloney, Andrew G. P.; Smith, Ronald I.; Wilson, Cameron J. G.; Parsons, Simon |
| Journal of publication | CrystEngComm |
| Year of publication | 2021 |
| Journal volume | 23 |
| Journal issue | 4 |
| Pages of publication | 769 - 776 |
| a | 7.3922 ± 0.00003 Å |
| b | 8.9272 ± 0.00008 Å |
| c | 13.6524 ± 0.00009 Å |
| α | 100.317 ± 0.014° |
| β | 118.354 ± 0.009° |
| γ | 103.641 ± 0.009° |
| Cell volume | 724.49 ± 0.13 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Cell measurement pressure | 0.21 kPa |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.163 |
| Residual factor for significantly intense reflections | 0.1389 |
| Weighted residual factors for all reflections | 0.4195 |
| Weighted residual factors for significantly intense reflections | 0.389 |
| Weighted residual factors for all reflections included in the refinement | 0.4195 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.714 |
| Diffraction radiation wavelength | 0.6889 Å |
| Diffraction radiation type | synchrotron |
| 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. |
7241954.cif |
| 261600 | 2021-02-05 | cif/ Updating files of 7241947, 7241948, 7241949, 7241950, 7241951, 7241952, 7241953, 7241954, 7241955, 7241956 Original log message: Adding full bibliography for 7241947--7241956.cif. |
7241954.cif |
| 260126 | 2020-12-24 | cif/ Adding structures of 7241947, 7241948, 7241949, 7241950, 7241951, 7241952, 7241953, 7241954, 7241955, 7241956 via cif-deposit CGI script. |
7241954.cif |
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Users of the data should acknowledge the original authors of the
structural data.