Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2104846
Preview
| Coordinates | 2104846.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | N-benzyl-2-phenylethylammonium 4-azidebenzoate |
|---|---|
| Chemical name | N-benzyl-2-phenylethylammonium 4-azidebenzoate |
| Formula | C22 H22 N4 O2 |
| Calculated formula | C22 H22 N4 O2 |
| SMILES | c1(ccc(cc1)C(=O)[O-])N=N#N.[NH2+](Cc1ccccc1)CCc1ccccc1 |
| Title of publication | Direct observation of various reaction pathways of arylnitrenes in different crystal environments caused by acid‒base complex formation |
| Authors of publication | Mitsumori, Takahiro; Sekine, Akiko; Uekusa, Hidehiro; Ohashi, Yuji |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 6 |
| Pages of publication | 647 - 661 |
| a | 8.0615 ± 0.0002 Å |
| b | 10.3615 ± 0.0002 Å |
| c | 13.5356 ± 0.0004 Å |
| α | 72.503 ± 0.001° |
| β | 72.933 ± 0.001° |
| γ | 70.506 ± 0.001° |
| Cell volume | 992.76 ± 0.04 Å3 |
| Cell temperature | 92 ± 2 K |
| Ambient diffraction temperature | 92 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0723 |
| Residual factor for significantly intense reflections | 0.0495 |
| Weighted residual factors for significantly intense reflections | 0.1365 |
| Weighted residual factors for all reflections included in the refinement | 0.1482 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176768 (current) | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2104846.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 {}' |
2104846.cif |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2104846.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2104846.cif |
| 17004 | 2011-03-31 | cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif | sort | xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} | > cif_filter --add-cif-header {} | > sponge {} ) 2>&1 | grep NOTE; then svn revert {}; > fi' ) & |
2104846.cif |
| 5910 | 2011-01-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2104841, 2104842, 2104843, 2104844, 2104845, 2104846, 2104847, 2104848, 2104849, 2104850 via cif-deposit CGI script. |
2104846.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.