Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1503883
Preview
| Coordinates | 1503883.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | [(1-M-4-Am-1,2,4-Triaz)]2B12H12 |
|---|---|
| Formula | C6 H26 B12 N8 |
| Calculated formula | C6 H26 B12 N8 |
| SMILES | [BH]1234[BH]567[BH]891[BH]1%10%11[BH]%12%13%14[BH]%15%161[BH]1%17%12[BH]25([BH]6%131[BH]79%11%14)[BH]4%16%17[BH]38%10%15.c1n[n+](cn1N)C.c1nn(c[n+]1N)C |
| Title of publication | Pairing heterocyclic cations with closo-icosahedral borane and carborane anions. i. benchtop aqueous synthesis of binary triazolium and imidazolium salts with limited water solubility. |
| Authors of publication | Shackelford, Scott A.; Belletire, John L.; Boatz, Jerry A.; Schneider, Stefan; Wheaton, Amanda K.; Wight, Brett A.; Hudgens, Leslie M.; Ammon, Herman L.; Strauss, Steven H. |
| Journal of publication | Organic letters |
| Year of publication | 2009 |
| Journal volume | 11 |
| Journal issue | 12 |
| Pages of publication | 2623 - 2626 |
| a | 7.036 ± 0.006 Å |
| b | 12.707 ± 0.01 Å |
| c | 10.176 ± 0.008 Å |
| α | 90° |
| β | 93.001 ± 0.01° |
| γ | 90° |
| Cell volume | 908.6 ± 1.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0831 |
| Residual factor for significantly intense reflections | 0.0657 |
| Weighted residual factors for significantly intense reflections | 0.1723 |
| Weighted residual factors for all reflections included in the refinement | 0.1921 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (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 1. |
1503883.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503883.cif |
| 39171 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1503883, 1503884, 1503885, 1503886, 1503887 via cif-deposit CGI script. |
1503883.cif |
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.