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Information card for entry 2237109
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| Coordinates | 2237109.cif |
|---|---|
| Structure factors | 2237109.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>rac</i>-(<i>S</i>,<i>S</i>)-Bis(1-ferrocenylbut-3-enyl) ether |
|---|---|
| Formula | C28 H30 Fe2 O |
| Calculated formula | C28 H30 Fe2 O |
| SMILES | [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C(OC([c]12[cH]3[Fe]49%10%11%12%131([cH]3[cH]4[cH]29)[cH]1[cH]%10[cH]%11[cH]%12[cH]%131)CC=C)CC=C)[cH]1[cH]5[cH]6[cH]7[cH]81 |
| Title of publication | <i>rac</i>-(<i>S</i>,<i>S</i>)-Bis(1-ferrocenylbut-3-enyl) ether |
| Authors of publication | Xie, Hao-Jun; Zhao, Chun-Zheng; Sun, Jun; Chen, Si; Wang, Jian-Jun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 1 |
| Pages of publication | m16 |
| a | 9.7865 ± 0.0015 Å |
| b | 9.8274 ± 0.0015 Å |
| c | 12.1816 ± 0.0019 Å |
| α | 99.405 ± 0.002° |
| β | 94.976 ± 0.002° |
| γ | 101.657 ± 0.002° |
| Cell volume | 1123.3 ± 0.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0315 |
| Residual factor for significantly intense reflections | 0.0271 |
| Weighted residual factors for significantly intense reflections | 0.093 |
| Weighted residual factors for all reflections included in the refinement | 0.0998 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.813 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181293 (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 2/23/71. |
2237109.cif 2237109.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. |
2237109.cif 2237109.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2237109.cif 2237109.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. | 2237109.cif 2237109.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2237109.cif 2237109.hkl |
| 73317 | 2013-02-20 | cif/ Adding structures of 2237109 via cif-deposit CGI script. |
2237109.cif |
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Users of the data should acknowledge the original authors of the
structural data.