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Information card for entry 2227956
Preview
| Coordinates | 2227956.cif |
|---|---|
| Structure factors | 2227956.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-[5-(1,3-Benzodioxol-5-yl)-3-ferrocenyl-4,5-dihydro-1<i>H</i>- pyrazol-1-yl]-4-phenyl-1,3-thiazole |
|---|---|
| Formula | C29 H23 Fe N3 O2 S |
| Calculated formula | C29 H23 Fe N3 O2 S |
| SMILES | s1cc(nc1N1N=C(CC1c1ccc2OCOc2c1)[c]12[Fe]3456789([cH]1[cH]3[cH]4[cH]25)[cH]1[cH]6[cH]7[cH]8[cH]91)c1ccccc1 |
| Title of publication | 2-[5-(1,3-Benzodioxol-5-yl)-3-ferrocenyl-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]-4-phenyl-1,3-thiazole |
| Authors of publication | Liu, Wei-Yong; Xie, Yong-Sheng; Wang, Bai-Shan; Zhao, Bao-Xiang |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 10 |
| Pages of publication | m1275 |
| a | 10.228 ± 0.005 Å |
| b | 11.018 ± 0.005 Å |
| c | 12.604 ± 0.006 Å |
| α | 107.776 ± 0.008° |
| β | 100.416 ± 0.008° |
| γ | 112.767 ± 0.007° |
| Cell volume | 1172.7 ± 1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0838 |
| Residual factor for significantly intense reflections | 0.05 |
| Weighted residual factors for significantly intense reflections | 0.1061 |
| Weighted residual factors for all reflections included in the refinement | 0.1238 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181200 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/79. |
2227956.cif 2227956.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2227956.cif 2227956.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227956.cif 2227956.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. | 2227956.cif 2227956.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227956.cif 2227956.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227956.cif 2227956.hkl |
| 4993 | 2010-12-18 | ../uploads/cif-deposit/cod/cif Adding structures of 2227956 via cif-deposit CGI script. |
2227956.cif |
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Users of the data should acknowledge the original authors of the
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