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Information card for entry 1506142
Preview
| Coordinates | 1506142.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C8 H6 Br N3 O |
|---|---|
| Calculated formula | C8 H6 Br N3 O |
| SMILES | Brc1ccc(cc1)C(=O)CN=N#N |
| Title of publication | Solid-state photolysis of alpha-azidoacetophenones. |
| Authors of publication | Mandel, Sarah M.; Singh, Pradeep N. D.; Muthukrishnan, Sivaramakrishnan; Chang, Mingxin; Krause, Jeanette A.; Gudmundsdóttir, Anna D |
| Journal of publication | Organic letters |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 19 |
| Pages of publication | 4207 - 4210 |
| a | 9.2953 ± 0.0003 Å |
| b | 10.7596 ± 0.0003 Å |
| c | 10.7786 ± 0.0002 Å |
| α | 93.674 ± 0.001° |
| β | 110.314 ± 0.001° |
| γ | 111.876 ± 0.001° |
| Cell volume | 914.7 ± 0.04 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0765 |
| Residual factor for significantly intense reflections | 0.0372 |
| Weighted residual factors for significantly intense reflections | 0.0853 |
| Weighted residual factors for all reflections included in the refinement | 0.0978 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.924 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1506142.cif |
| 176729 | 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. |
1506142.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 {}' |
1506142.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506142.cif |
| 48032 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1506141, 1506142, 1506143, 1506144 via cif-deposit CGI script. |
1506142.cif |
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Users of the data should acknowledge the original authors of the
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