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Information card for entry 8101200
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| Coordinates | 8101200.cif |
|---|
| Formula | C30 H34 Fe O2 |
|---|---|
| Calculated formula | C30 H34 Fe O2 |
| SMILES | [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)C#C[C@@]1(O)[C@]2(CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]2CC1)C)[cH]1[cH]5[cH]6[cH]7[cH]81 |
| Title of publication | Crystal structure of 17α-ethynylferrocenyl-17β-hydroxyestr- 4-en-3-one, C~30~H~34~FeO~2~ |
| Authors of publication | Jones, C. M.; Mocellin, E.; Tiekink, E. R. T. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2000 |
| Journal volume | 215 |
| Journal issue | 1 |
| Pages of publication | 89 - 90 |
| a | 8.65 ± 0.01 Å |
| b | 9.49 ± 0.01 Å |
| c | 30.22 ± 0.01 Å |
| α | 90° |
| β | 93.53 ± 0.09° |
| γ | 90° |
| Cell volume | 2476 ± 4 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for significantly intense reflections | 0.074 |
| Weighted residual factors for significantly intense reflections | 0.076 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 200412 (current) | 2017-09-10 | cif/8/10/12/ Marking attached hydrogen atoms in entry 8101200. |
8101200.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8101200.cif |
| 102815 | 2014-02-23 | cif/8/10/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8101200.cif |
| 100676 | 2014-02-06 | cif/8/ (antanas@lokys.ibt.lt) Adding volume number. |
8101200.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8101200.cif |
| 1059 | 2010-03-30 | Finished fixing uniq tags with mistakes from unrecognised-tag.lst |
8101200.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. |
8101200.cif |
| 853 | 2009-11-16 | cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion. |
8101200.cif |
| 59 | 2008-01-31 | Ten CIFs fixed |
8101200.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/' |
8101200.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
8101200.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. |
8101200.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) |
8101200.cif |
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Users of the data should acknowledge the original authors of the
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