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Information card for entry 8102447
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| Coordinates | 8102447.cif |
|---|
| Chemical name | bis[pyrrolidine-2-one]-pyrrolidine-2-onium perbromide |
|---|---|
| Formula | C12 H22 Br3 N3 O3 |
| Calculated formula | C12 H22 Br3 N3 O3 |
| SMILES | [Br-](Br)Br.[NH+]1=C(CCC1)O.N1C(=O)CCC1.N1C(=O)CCC1 |
| Title of publication | Refinement of crystal structure of tris[pyrrolidine-2-one] hydrogen tribromide, (C4H7NO)3HBr3 |
| Authors of publication | Alain Bekaert; Bernard Viossat; Jean Daniel Brion; Pascale Lemoine |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2009 |
| Journal volume | 224 |
| Journal issue | 4 |
| Pages of publication | 676 |
| a | 11.932 ± 0.002 Å |
| b | 10.091 ± 0.002 Å |
| c | 15.514 ± 0.003 Å |
| α | 90° |
| β | 105.19 ± 0.02° |
| γ | 90° |
| Cell volume | 1802.7 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for all reflections | 0.1615 |
| Residual factor for significantly intense reflections | 0.038 |
| Weighted residual factors for significantly intense reflections | 0.0853 |
| Weighted residual factors for all reflections included in the refinement | 0.1141 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.893 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 287927 (current) | 2023-12-01 | cif/ Corrected the misspelt variants of the 'publ_section_references' data name in entries 1500046, 1567513, 1567514, 1567515, 4319983, 7008124, 7239987, 8102447. |
8102447.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8102447.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102447.cif |
| 13186 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102447 via cif-deposit CGI script. |
8102447.cif |
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Users of the data should acknowledge the original authors of the
structural data.