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Information card for entry 4065373
Preview
| Coordinates | 4065373.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | B5 H12 N O12 |
|---|---|
| Calculated formula | B5 H12 N O12 |
| SMILES | [B]12(OB(OB(O1)O)O)OB(OB(O2)O)O.[NH4+].O.O |
| Title of publication | Highly Active Iridium(III)–NHC System for the Catalytic B–N Bond Activation and Subsequent Solvolysis of Ammonia–Borane |
| Authors of publication | Fortman, George C.; Slawin, Alexandra M. Z.; Nolan, Steven P. |
| Journal of publication | Organometallics |
| Year of publication | 2011 |
| Journal volume | 30 |
| Journal issue | 20 |
| Pages of publication | 5487 |
| a | 11.304 ± 0.006 Å |
| b | 11.02 ± 0.006 Å |
| c | 9.152 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1140.1 ± 1.1 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 41 |
| Hermann-Mauguin space group symbol | A e a 2 |
| Hall space group symbol | A 2 -2ab |
| Residual factor for all reflections | 0.0242 |
| Residual factor for significantly intense reflections | 0.0241 |
| Weighted residual factors for significantly intense reflections | 0.0605 |
| Weighted residual factors for all reflections included in the refinement | 0.0606 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301829 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/06/ Each referenced PubChem compound corresponds to the full crystal structure. |
4065373.cif |
| 265253 | 2021-05-16 | cif/4 Fixing Z values and formulae |
4065373.cif |
| 178546 | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/53. |
4065373.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4065373.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4065373.cif |
| 33264 | 2012-02-11 | ../uploads/cif-deposit/cod/cif Adding structures of 4065373 via cif-deposit CGI script. |
4065373.cif |
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Users of the data should acknowledge the original authors of the
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