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Information card for entry 4100874
Preview
| Coordinates | 4100874.cif |
|---|
| Formula | C105 H71 Cl8 Fe N2 Na O10 |
|---|---|
| Calculated formula | C101 H63 Fe N2 Na O10 |
| SMILES | [Fe]123456[Na]7([O]=C(OC)c8[n]7cc(C#Cc7c(C#Cc9ccc([n]6c9)C(=O)[O]1C)cc1C6c9ccccc9C(c9c6cccc9)c1c7)cc8)(OC(=[O]2)C12c6ccccc6C(c6c1cccc6)c1c2cccc1)([O]=C(O3)C12c3ccccc3C(c3c1cccc3)c1c2cccc1)[O]4C(=[O]5)C12c3ccccc3C(c3c1cccc3)c1c2cccc1 |
| Authors of publication | Ober, Matthias; Müller, Heiko; Pieck, Carsten; Gierlich, Johannes; Carell, Thomas |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2005 |
| a | 16.5031 ± 0.0007 Å |
| b | 16.7301 ± 0.0007 Å |
| c | 17.3222 ± 0.0008 Å |
| α | 76.098 ± 0.001° |
| β | 72.453 ± 0.001° |
| γ | 76.436 ± 0.001° |
| Cell volume | 4358.1 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 183277 (current) | 2016-06-03 | cif/4/10/08/ (coder@cod2.ibt.lt) Correcting diacritic in surname: M"uller -> Muller. |
4100874.cif |
| 130149 | 2015-01-27 | cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command. |
4100874.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4100874.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. |
4100874.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/' |
4100874.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
4100874.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. |
4100874.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) |
4100874.cif |
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Users of the data should acknowledge the original authors of the
structural data.