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Information card for entry 1503887
Preview
| Coordinates | 1503887.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | [(1-E-3-M-Im)]2B12H12 |
|---|---|
| Formula | C12 H34 B12 N4 |
| Calculated formula | C12 H34 B12 N4 |
| SMILES | n1(C)c[n+](CC)cc1.n1(C)c[n+](CC)cc1.[BH]1234[BH]567[BH]89%10[BH]%1115[BH]158[BH]82%11[BH]2%113[BH]358[BH]591[BH]123[BH]46%11[BH]7%1051 |
| 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 | 8.2681 ± 0.0017 Å |
| b | 8.6731 ± 0.0016 Å |
| c | 8.8457 ± 0.0016 Å |
| α | 69.757 ± 0.002° |
| β | 84.526 ± 0.002° |
| γ | 67.521 ± 0.001° |
| Cell volume | 549.43 ± 0.18 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0544 |
| Residual factor for significantly intense reflections | 0.0495 |
| Weighted residual factors for significantly intense reflections | 0.1451 |
| Weighted residual factors for all reflections included in the refinement | 0.1501 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
| 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. |
1503887.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503887.cif |
| 39171 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1503883, 1503884, 1503885, 1503886, 1503887 via cif-deposit CGI script. |
1503887.cif |
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