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Information card for entry 4081765
Preview
| Coordinates | 4081765.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H9 B Cl3 N |
|---|---|
| Calculated formula | C13 H9 B Cl3 N |
| SMILES | Cl[B](Cl)(Cl)[n]1c2ccccc2cc2ccccc12 |
| Title of publication | [(acridine)BCl2]+: A Borenium Cation That Is a Strong Boron- and Carbon-Based Lewis Acid |
| Authors of publication | Clark, Ewan R.; Ingleson, Michael J. |
| Journal of publication | Organometallics |
| Year of publication | 2013 |
| Journal volume | 32 |
| Journal issue | 22 |
| Pages of publication | 6712 |
| a | 8.7968 ± 0.0004 Å |
| b | 9.4492 ± 0.0005 Å |
| c | 9.4676 ± 0.0003 Å |
| α | 84.863 ± 0.003° |
| β | 62.505 ± 0.004° |
| γ | 63.768 ± 0.005° |
| Cell volume | 619.67 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| 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 | 0.0299 |
| Residual factor for significantly intense reflections | 0.029 |
| Weighted residual factors for significantly intense reflections | 0.0756 |
| Weighted residual factors for all reflections included in the refinement | 0.0767 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.092 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301831 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure. |
4081765.cif |
| 209531 | 2018-08-10 | cif/4/ Removing duplicate rows from the ATOM_TYPE loop in entries 4027882, 4063366, 4072663, 4072770, 4072771, 4074460, 4075100, 4076241, 4076242, 4076244, 4077512, 4080938, 4081765, 4082054, 4082696, 4084845, 4101406, 4101407, 4101408, 4107704, 4108487, 4109677. |
4081765.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4081765.cif |
| 91759 | 2013-12-13 | cif/ Adding structures of 4081765, 4081766, 4081767, 4081768, 4081769 via cif-deposit CGI script. |
4081765.cif |
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Users of the data should acknowledge the original authors of the
structural data.