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Information card for entry 4501123
Preview
| Coordinates | 4501123.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | dabco dihydrobromide monohydrate, dabco2HBr*H2O |
|---|---|
| Chemical name | 1,4-diazabicyclo[2.2.2]octane dihydrobromide monohydrate |
| Formula | C6 H16 Br2 N2 O |
| Calculated formula | C6 H16 Br2 N2 O |
| SMILES | [Br-].[NH+]12CC[NH+](CC1)CC2.[Br-].O |
| Title of publication | Humidity Control of Isostructural Dehydration and Pressure-Induced Polymorphism in 1,4-Diazabicyclo[2.2.2]octane Dihydrobromide Monohydrate |
| Authors of publication | Andrzejewski, Michał; Olejniczak, Anna; Katrusiak, Andrzej |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2011 |
| Journal volume | 11 |
| Journal issue | 11 |
| Pages of publication | 4892 |
| a | 6.516 ± 0.004 Å |
| b | 12.037 ± 0.003 Å |
| c | 6.792 ± 0.003 Å |
| α | 90° |
| β | 113.06 ± 0.05° |
| γ | 90° |
| Cell volume | 490.2 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Cell measurement pressure | 780000 kPa |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.049 |
| Residual factor for significantly intense reflections | 0.0322 |
| Weighted residual factors for significantly intense reflections | 0.0577 |
| Weighted residual factors for all reflections included in the refinement | 0.0617 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
| 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. |
4501123.cif |
| 179542 | 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 4/50/11. |
4501123.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4501123.cif |
| 34760 | 2012-02-25 | ../uploads/cif-deposit/cod/cif Adding structures of 4501119, 4501120, 4501121, 4501122, 4501123, 4501124 via cif-deposit CGI script. |
4501123.cif |
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