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Information card for entry 4109961
Preview
| Coordinates | 4109961.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C31 H41 B N2 O |
|---|---|
| Calculated formula | C31 H41 B N2 O |
| SMILES | [B](c1ccc([N+](C)(C)C)cc1)(C#N)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.O=C(C)C |
| Title of publication | Ammonium Boranes for the Selective Complexation of Cyanide or Fluoride Ions in Water |
| Authors of publication | Todd W. Hudnall; François P. Gabbaï |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 11978 - 11986 |
| a | 9.3438 ± 0.0017 Å |
| b | 12.777 ± 0.002 Å |
| c | 23.658 ± 0.004 Å |
| α | 90° |
| β | 99.547 ± 0.002° |
| γ | 90° |
| Cell volume | 2785.3 ± 0.8 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0622 |
| Residual factor for significantly intense reflections | 0.0497 |
| Weighted residual factors for significantly intense reflections | 0.1293 |
| Weighted residual factors for all reflections included in the refinement | 0.1364 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4109961.cif |
| 198633 | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_refine_ls_hydrogen_treatment' data item 'constr' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i | cif_filter --no-exclude-publication-details -h $i | sponge $i A total of 700 files were changed. |
4109961.cif |
| 178845 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/99. |
4109961.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4109961.cif |
| 58740 | 2012-05-30 | cif/ Adding structures of 4109961 via cif-deposit CGI script. |
4109961.cif |
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Users of the data should acknowledge the original authors of the
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