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Information card for entry 4020050
Preview
| Coordinates | 4020050.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C28 H20 N O2 P |
|---|---|
| Calculated formula | C28 H20 N O2 P |
| Authors of publication | Heiko Bernsmann; Michel van den Berg; Rob Hoen; Adriaan J. Minnaard; Gerlinde Mehler; Manfred T. Reetz; Johannes G. de Vries; Ben L. Feringa |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2005 |
| Journal volume | 70 |
| Pages of publication | 943 - 951 |
| a | 10.1891 ± 0.0004 Å |
| b | 15.7633 ± 0.0007 Å |
| c | 26.655 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4281.2 ± 0.3 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0422 |
| Residual factor for significantly intense reflections | 0.0385 |
| Weighted residual factors for significantly intense reflections | 0.0957 |
| Weighted residual factors for all reflections included in the refinement | 0.0971 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.993 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 277842 (current) | 2022-09-14 | cif/4/ Added space group information derived from the space group operation list using the 'cif_filter' program. |
4020050.cif |
| 277841 | 2022-09-14 | cif/4/ Reordered data items using the 'cif_filter' program to ensure that future changes to the file result in a minimal number of modified lines. |
4020050.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4020050.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4020050.cif |
| 1043 | 2010-03-18 | Fixed tags from unrecognised-tag list |
4020050.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. |
4020050.cif |
| 125 | 2008-02-18 | 15 CIFs fixed. File 4062201.cif seems truncated at the middle of the anisotropic coefficient list. Nevertheless, as essential information (i.e. coordinates) is present, the entry may be kept. |
4020050.cif |
| 109 | 2008-02-09 | Correcting the '_journal volume' misspelled tag automatically in 47 CIF files: ff \*.cif | xargs grep '^ *_journal volume' | awk -F: '{print $1}' \ | sort | uniq | xargs perl -i -pe 's/^_journal volume/_journal_volume/' |
4020050.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/' |
4020050.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
4020050.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. |
4020050.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) |
4020050.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.