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Information card for entry 4122376
Preview
| Coordinates | 4122376.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C9 H14 B N3 |
|---|---|
| Calculated formula | C9 H14 B N3 |
| SMILES | N12C=CC=CB2NC=C1CN(C)C |
| Title of publication | UV-Photoelectron Spectroscopy of BN Indoles: Experimental and Computational Electronic Structure Analysis. |
| Authors of publication | Chrostowska, Anna; Xu, Senmiao; Mazière, Audrey; Boknevitz, Katherine; Li, Bo; Abbey, Eric R.; Dargelos, Alain; Graciaa, Alain; Liu, Shih-Yuan |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2014 |
| Journal volume | 136 |
| Journal issue | 33 |
| Pages of publication | 11813 - 11820 |
| a | 10.0589 ± 0.0017 Å |
| b | 8.5755 ± 0.0014 Å |
| c | 11.8802 ± 0.0018 Å |
| α | 90° |
| β | 102.345 ± 0.004° |
| γ | 90° |
| Cell volume | 1001.1 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0666 |
| Residual factor for significantly intense reflections | 0.0551 |
| Weighted residual factors for significantly intense reflections | 0.151 |
| Weighted residual factors for all reflections included in the refinement | 0.1576 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179025 (current) | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/23. |
4122376.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 {}' |
4122376.cif |
| 123031 | 2014-09-06 | cif/ Updating files of 4122376 Original log message: Adding full bibliography for 4122376.cif. |
4122376.cif |
| 122062 | 2014-08-18 | cif/ Adding structures of 4122376 via cif-deposit CGI script. |
4122376.cif |
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Users of the data should acknowledge the original authors of the
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