Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2019575
Preview
| Coordinates | 2019575.cif |
|---|---|
| Structure factors | 2019575.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis-μ-methanol-κ^4^<i>O</i>:<i>O</i>-bis{[hydrotris(3-phenyl-2-sulfanylidene-2,3-dihydro-1<i>H</i>-1,3-imidazol-1-yl)borato-κ^3^<i>H</i>,<i>S</i>,<i>S</i>'](methanol-κ<i>O</i>)sodium(I)} |
|---|---|
| Formula | C58 H60 B2 N12 Na2 O4 S6 |
| Calculated formula | C58 H60 B2 N12 Na2 O4 S6 |
| SMILES | [Na]12([OH]C)([S]=C3N(c4ccccc4)C=CN3[BH](N4C(=[S]1)N(C=C4)c1ccccc1)N1C(=S)N(C=C1)c1ccccc1)[OH](C)[Na]1([OH]C)([S]=C3N(c4ccccc4)C=CN3[BH](N4C(=[S]1)N(C=C4)c1ccccc1)N1C(=S)N(C=C1)c1ccccc1)[OH]2(C) |
| Title of publication | Soft scorpionate coordination at alkali metals |
| Authors of publication | Rajesekharan-Nair, Rajeev; Lutta, Samuel T.; Kennedy, Alan R.; Reglinski, John; Spicer, Mark D. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 5 |
| Pages of publication | 421 - 427 |
| a | 12.6969 ± 0.0005 Å |
| b | 19.4915 ± 0.0006 Å |
| c | 13.2609 ± 0.0004 Å |
| α | 90° |
| β | 113.777 ± 0.004° |
| γ | 90° |
| Cell volume | 3003.3 ± 0.2 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.052 |
| Residual factor for significantly intense reflections | 0.0363 |
| Weighted residual factors for significantly intense reflections | 0.0757 |
| Weighted residual factors for all reflections included in the refinement | 0.0813 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181865 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/95. |
2019575.cif 2019575.hkl |
| 180863 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/95. |
2019575.cif 2019575.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019575.cif 2019575.hkl |
| 115928 | 2014-06-05 | cif/ hkl/ Adding structures of 2019575, 2019576, 2019577 via cif-deposit CGI script. |
2019575.cif 2019575.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.