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Information card for entry 4502926
Preview
| Coordinates | 4502926.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 4-bromo-2-[(aminopropyl)methyl]-phenol |
|---|---|
| Formula | C10 H14 Br N O |
| Calculated formula | C10 H14 Br N O |
| SMILES | Brc1cc(c([O-])cc1)C[NH2+]CCC |
| Title of publication | Intermolecular Interactions in the Solid State of Ionic Secondary Mannich Bases |
| Authors of publication | Kołodziejczak, Jerzy; Adamczyk-Woźniak, Agnieszka; Hachuła, Barbara; Barys, Maciej; Flakus, Henryk T.; Sporzyński, Andrzej; Koll, Aleksander |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2012 |
| Journal volume | 12 |
| Journal issue | 2 |
| Pages of publication | 589 |
| a | 10.9354 ± 0.0002 Å |
| b | 5.6281 ± 0.0001 Å |
| c | 16.6297 ± 0.0003 Å |
| α | 90° |
| β | 102.973 ± 0.002° |
| γ | 90° |
| Cell volume | 997.36 ± 0.03 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0276 |
| Residual factor for significantly intense reflections | 0.0187 |
| Weighted residual factors for significantly intense reflections | 0.0423 |
| Weighted residual factors for all reflections included in the refinement | 0.0458 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4502926.cif |
| 179560 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/29. |
4502926.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4502926.cif |
| 37797 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 4502926, 4502927 via cif-deposit CGI script. |
4502926.cif |
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Users of the data should acknowledge the original authors of the
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