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Information card for entry 4083704
Preview
| Coordinates | 4083704.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C29 H35 B N2 |
|---|---|
| Calculated formula | C29 H35 B N2 |
| SMILES | N1(c2c(cc(cc2C)C)C)C(N(c2c(cc(cc2C)C)C)C=C1)=[B]1=CC=C(C=C1)C(C)C |
| Title of publication | Insights into the Formation of Borabenzene Adducts via Ligand Exchange Reactions and TMSCl Elimination from Boracyclohexadiene Precursors |
| Authors of publication | Légaré, Marc-André; Bélanger-Chabot, Guillaume; De Robillard, Guillaume; Languérand, André; Maron, Laurent; Fontaine, Frédéric-Georges |
| Journal of publication | Organometallics |
| Year of publication | 2014 |
| Pages of publication | 140618164232002 |
| a | 8.5674 ± 0.0012 Å |
| b | 19.329 ± 0.003 Å |
| c | 15.794 ± 0.002 Å |
| α | 90° |
| β | 99.86 ± 0.002° |
| γ | 90° |
| Cell volume | 2576.8 ± 0.6 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 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 | 0.1573 |
| Residual factor for significantly intense reflections | 0.0587 |
| Weighted residual factors for significantly intense reflections | 0.125 |
| Weighted residual factors for all reflections included in the refinement | 0.1706 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.008 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301831 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure. |
4083704.cif |
| 178726 | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/37. |
4083704.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
4083704.cif |
| 117902 | 2014-06-20 | cif/ Adding structures of 4083703, 4083704, 4083705 via cif-deposit CGI script. |
4083704.cif |
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Users of the data should acknowledge the original authors of the
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