Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4020117
Preview
| Coordinates | 4020117.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | H2salamo |
|---|---|
| Formula | C16 H16 N2 O4 |
| Calculated formula | C16 H16 N2 O4 |
| Authors of publication | Shigehisa Akine; Takanori Taniguchi; Wenkui Dong; Sayuri Masubuchi; Tatsuya Nabeshima |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2005 |
| Journal volume | 70 |
| Pages of publication | 1704 - 1711 |
| a | 4.6416 ± 0.0004 Å |
| b | 15.0604 ± 0.0011 Å |
| c | 20.9786 ± 0.0014 Å |
| α | 92.323 ± 0.003° |
| β | 93.095 ± 0.003° |
| γ | 98.4404 ± 0.0016° |
| Cell volume | 1446.75 ± 0.19 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 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 | 0.07 |
| Residual factor for significantly intense reflections | 0.0453 |
| Weighted residual factors for significantly intense reflections | 0.1099 |
| Weighted residual factors for all reflections included in the refinement | 0.1213 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 130149 (current) | 2015-01-27 | cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command. |
4020117.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4020117.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4020117.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' ) & |
4020117.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4020117.cif |
| 725 | 2009-05-14 | cif/: Fixing the misspelled _atom_site_symetry_multiplicity tag: saulius@delfinas checks/ > pwd /home/saulius/struct/cod/cif/checks saulius@delfinas checks/ > find ../[2-9]/ -name \*.cif \ | xargs grep -l _atom_site_symetry_multiplicity \ | xargs -n1 -t \ perl -i -pe 's/_atom_site_symetry_multiplicity/_atom_site_symmetry_multiplicity/' |
4020117.cif |
| 19 | 2008-01-26 | Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif | xargs perl -i -pe 's/\r\n/\n/' |
4020117.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
4020117.cif |
| 13 | 2008-01-13 | Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory. |
4020117.cif |
| 1 | 2007-11-30 | Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29) |
4020117.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.