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Information card for entry 7217456
Preview
| Coordinates | 7217456.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H14 Br2 Cl4 N2 |
|---|---|
| Calculated formula | C16 H14 Br2 Cl4 N2 |
| SMILES | Brc1ccc2N3C[NH+](Cc2c1)c1c(C3)cc(Br)cc1.[Cl-].ClC(Cl)Cl |
| Title of publication | Tröger's base quasiracemates and crystal packing tendencies |
| Authors of publication | Cross, Jacob T.; Rossi, Nicholas A.; Serafin, Mateusz; Wheeler, Kraig A. |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 31 |
| Pages of publication | 7251 |
| a | 8.4113 ± 0.0001 Å |
| b | 9.0495 ± 0.0001 Å |
| c | 25.1456 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1914.03 ± 0.04 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.028 |
| Residual factor for significantly intense reflections | 0.0278 |
| Weighted residual factors for significantly intense reflections | 0.094 |
| Weighted residual factors for all reflections included in the refinement | 0.094 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.222 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7217456.cif |
| 180505 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/74. |
7217456.cif |
| 121462 | 2014-08-06 | cif/ Adding structures of 7217450, 7217451, 7217452, 7217453, 7217454, 7217455, 7217456, 7217457 via cif-deposit CGI script. |
7217456.cif |
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Users of the data should acknowledge the original authors of the
structural data.