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Information card for entry 2241278
Preview
| Coordinates | 2241278.cif |
|---|---|
| Structure factors | 2241278.hkl |
| Original IUCr paper | HTML |
| Chemical name | Di-μ-aqua-μ-(pyrazine <i>N</i>,<i>N</i>'-dioxide)-κ^2^<i>O</i>:<i>O</i>-bis(diaquasodium) tetraphenylborate pyrazine <i>N</i>,<i>N</i>'-dioxide monosolvate dihydrate |
|---|---|
| Formula | C56 H64 B2 N4 Na2 O12 |
| Calculated formula | C56 H64 B2 N4 Na2 O12 |
| SMILES | [B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.c1n(=O)ccn(c1)=[O]1[Na]2([OH2])([OH2])[OH2][Na]1([OH2])([OH2])[OH2]2.c1n(ccn(c1)=O)=O.O.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.O |
| Title of publication | Crystal structure of di-μ-aqua-μ-(pyrazine <i>N</i>,<i>N</i>'-dioxide)-κ^2^<i>O</i>:<i>O</i>-bis(diaquasodium) tetraphenylborate dihydrate pyrazine <i>N</i>,<i>N</i>'-dioxide monosolvate |
| Authors of publication | Boron, Elaine P.; Carter, Kelsey K.; Knaust, Jacqueline M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 12 |
| Pages of publication | 1467 - 1470 |
| a | 20.4224 ± 0.0009 Å |
| b | 10.195 ± 0.0004 Å |
| c | 27.2349 ± 0.0011 Å |
| α | 90° |
| β | 102.947 ± 0.001° |
| γ | 90° |
| Cell volume | 5526.3 ± 0.4 Å3 |
| Cell temperature | 99 ± 2 K |
| Ambient diffraction temperature | 99 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0629 |
| Residual factor for significantly intense reflections | 0.0515 |
| Weighted residual factors for significantly intense reflections | 0.1301 |
| Weighted residual factors for all reflections included in the refinement | 0.1395 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181913 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/12. |
2241278.cif 2241278.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2241278.cif 2241278.hkl |
| 170163 | 2015-11-07 | cif/ hkl/ Adding structures of 2241278 via cif-deposit CGI script. |
2241278.cif 2241278.hkl |
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Users of the data should acknowledge the original authors of the
structural data.