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Information card for entry 1518149
Preview
| Coordinates | 1518149.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C4 H26 B4 N4 O2 |
|---|---|
| Calculated formula | C4 H26 B4 N4 O2 |
| SMILES | [NH2]1[BH]([NH2][BH2][NH2][BH2]1)[NH2][BH2].O(C)CCOC |
| Title of publication | Probing the second dehydrogenation step in ammonia-borane dehydrocoupling: characterization and reactivity of the key intermediate, B-(cyclotriborazanyl)amine-borane |
| Authors of publication | Kalviri, Hassan A.; Gärtner, Felix; Ye, Gang; Korobkov, Ilia; Baker, R. Tom |
| Journal of publication | Chem. Sci. |
| Year of publication | 2015 |
| Journal volume | 6 |
| Journal issue | 1 |
| Pages of publication | 618 |
| a | 6.9419 ± 0.0007 Å |
| b | 8.8077 ± 0.0008 Å |
| c | 12.4471 ± 0.0012 Å |
| α | 91.79 ± 0.003° |
| β | 103.761 ± 0.003° |
| γ | 111.731 ± 0.003° |
| Cell volume | 680.64 ± 0.12 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0862 |
| Residual factor for significantly intense reflections | 0.0637 |
| Weighted residual factors for significantly intense reflections | 0.1605 |
| Weighted residual factors for all reflections included in the refinement | 0.1753 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
| 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. |
1518149.cif |
| 130983 | 2015-02-04 | cif/ Updating files of 1518148, 1518149 Original log message: Adding full bibliography for 1518148--1518149.cif. |
1518149.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 {}' |
1518149.cif |
| 126069 | 2014-10-31 | cif/ Adding structures of 1518148, 1518149 via cif-deposit CGI script. |
1518149.cif |
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Users of the data should acknowledge the original authors of the
structural data.