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Information card for entry 2232566
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| Coordinates | 2232566.cif |
|---|---|
| Structure factors | 2232566.hkl |
| Original IUCr paper | HTML |
| Common name | 1521 |
|---|---|
| Chemical name | {(<i>R</i>,<i>S</i>~Fc~,<i>S</i>~Fc~)-2''-Bromo-2-[1-(dimethylamino)ethyl- κ<i>N</i>]-1,1''-biferrocene}trihydridoboron |
| Formula | C24 H29 B Br Fe2 N |
| Calculated formula | C24 H29 B Br Fe2 N |
| SMILES | Br[c]12[Fe]3456789([c]1([cH]5[cH]4[cH]23)[c]12[c]3([Fe]45%10%11%12%131([cH]3[cH]4[cH]25)[cH]1[cH]%10[cH]%11[cH]%12[cH]%131)[C@H]([N]([BH3])(C)C)C)[cH]1[cH]6[cH]7[cH]8[cH]91 |
| Title of publication | {(<i>R</i>,<i>S</i>~Fc~,<i>S</i>~Fc~)-2''-Bromo-2-[1-(dimethylamino)ethyl-κ<i>N</i>]-1,1''-biferrocene}trihydridoboron |
| Authors of publication | Wang, Yaping; Zirakzadeh, Afrooz; Weissensteiner, Walter; Mereiter, Kurt |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 12 |
| Pages of publication | m1806 - m1807 |
| a | 8.8791 ± 0.0002 Å |
| b | 9.221 ± 0.0002 Å |
| c | 27.1292 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2221.18 ± 0.09 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0246 |
| Residual factor for significantly intense reflections | 0.0231 |
| Weighted residual factors for significantly intense reflections | 0.0529 |
| Weighted residual factors for all reflections included in the refinement | 0.0535 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181247 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/25. |
2232566.cif 2232566.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2232566.cif 2232566.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232566.cif 2232566.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2232566.cif 2232566.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232566.cif 2232566.hkl |
| 31439 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232566 via cif-deposit CGI script. |
2232566.cif |
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Users of the data should acknowledge the original authors of the
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