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Information card for entry 8101789
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| Coordinates | 8101789.cif |
|---|
| Common name | aqua-bis(betaine)sodium bromide |
|---|---|
| Chemical name | aqua-bis(N,N,N-trimethylammonioacetato)sodium bromide |
| Formula | C10 H24 Br N2 Na O5 |
| Calculated formula | C10 H24 Br N2 Na O5 |
| SMILES | C(=O)(C[N+](C)(C)C)[O-].[Na+].O.O=C([O-])C[N+](C)(C)C.[Br-] |
| Title of publication | Crystal structure of aqua-bis(N,N,N-trimethylammonioacetato)sodium bromide, [Na(H~2~O){(CH~3~)~3~NCH~2~COO}~2~]Br |
| Authors of publication | V. H. Rodrigues; M. M. R. Costa; A. Klöpperpieper; M. R. Chaves; A. Almeida; J. Agostinho Moreira |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2005 |
| Journal volume | 220 |
| Journal issue | 3 |
| Pages of publication | 363 - 364 |
| a | 9.108 ± 0.002 Å |
| b | 6.5314 ± 0.001 Å |
| c | 13.3063 ± 0.0019 Å |
| α | 90° |
| β | 105.11 ± 0.016° |
| γ | 90° |
| Cell volume | 764.2 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0382 |
| Residual factor for significantly intense reflections | 0.0317 |
| Weighted residual factors for significantly intense reflections | 0.0887 |
| Weighted residual factors for all reflections included in the refinement | 0.092 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176728 (current) | 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. |
8101789.cif |
| 107931 | 2014-03-24 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8101789.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8101789.cif |
| 12528 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 8101789 via cif-deposit CGI script. |
8101789.cif |
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Users of the data should acknowledge the original authors of the
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