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Information card for entry 1508200
Preview
| Coordinates | 1508200.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C21 H17 Br N2 O |
|---|---|
| Calculated formula | C21 H17 Br N2 O |
| SMILES | c1cccc2c1[n+]1c(c3c2cccc3)N(CC1)c1ccc(cc1)O.[Br-] |
| Title of publication | Integrated 3D-printed reactionware for chemical synthesis and analysis. |
| Authors of publication | Symes, Mark D.; Kitson, Philip J.; Yan, Jun; Richmond, Craig J.; Cooper, Geoffrey J. T.; Bowman, Richard W.; Vilbrandt, Turlif; Cronin, Leroy |
| Journal of publication | Nature chemistry |
| Year of publication | 2012 |
| Journal volume | 4 |
| Journal issue | 5 |
| Pages of publication | 349 - 354 |
| a | 9.0792 ± 0.0003 Å |
| b | 13.8548 ± 0.0004 Å |
| c | 13.5655 ± 0.0004 Å |
| α | 90° |
| β | 101.341 ± 0.003° |
| γ | 90° |
| Cell volume | 1673.09 ± 0.09 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0449 |
| Residual factor for significantly intense reflections | 0.0316 |
| Weighted residual factors for significantly intense reflections | 0.0779 |
| Weighted residual factors for all reflections included in the refinement | 0.0834 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.962 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 213925 (current) | 2019-03-01 | cif/ Moved the _audit_creation_method data item out of the loop in entries 1508200, 1516032, 1517834, 1548517, 1548518, 1548519, 1548520, 1548521, 1548522, 2014597, 2216152, 2241692, 4078301, 4081819, 4084531, 4105795, 4331477, 4336091, 4503532, 4503533, 4503534, 4503535, 7004275, 7004276, 7004277, 7004278, 7004279, 7004280, 7015244, 7055771, 7103304, 7115802, 7115804, 7115805, 7115806, 7153370 7212801. |
1508200.cif |
| 201954 | 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. |
1508200.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
1508200.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 {}' |
1508200.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1508200.cif |
| 62746 | 2012-07-09 | cif/ Adding structures of 1508200 via cif-deposit CGI script. |
1508200.cif |
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Users of the data should acknowledge the original authors of the
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