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Information card for entry 2238564
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| Coordinates | 2238564.cif |
|---|---|
| Structure factors | 2238564.hkl |
| Original IUCr paper | HTML |
| Chemical name | 6-Ferrocenoyl-7-(4-fluorophenyl)spiro[hexahydropyrrolo[1,2-<i>c</i>][1,3]thiazole-5,11'-indeno[1,2-<i>b</i>]quinoxaline] |
|---|---|
| Formula | C37 H28 F Fe N3 O S |
| Calculated formula | C37 H28 F Fe N3 O S |
| SMILES | c12ccccc1nc1c(c3ccccc3[C@@]31[C@H]([C@@H]([C@H]1CSCN31)c1ccc(cc1)F)C(=O)[c]13[cH]4[cH]5[cH]6[cH]1[Fe]17893456[cH]3[cH]9[cH]8[cH]7[cH]13)n2.c12ccccc1nc1c(c3ccccc3[C@]31[C@@H]([C@H]([C@@H]1CSCN31)c1ccc(cc1)F)C(=O)[c]13[cH]4[cH]5[cH]6[cH]1[Fe]17893456[cH]3[cH]9[cH]8[cH]7[cH]13)n2 |
| Title of publication | 6-Ferrocenoyl-7-(4-fluorophenyl)spiro[hexahydropyrrolo[1,2-<i>c</i>][1,3]thiazole-5,11'-indeno[1,2-<i>b</i>]quinoxaline] |
| Authors of publication | Suhitha, Sivasubramanian; Gunasekaran, Krishnaswamy; Gavaskar, Deivasigamani; Raghunathan, Raghavachary; Velmurugan, Devadasan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 9 |
| Pages of publication | m501 |
| a | 8.7097 ± 0.0002 Å |
| b | 12.6456 ± 0.0003 Å |
| c | 13.5477 ± 0.0004 Å |
| α | 83.865 ± 0.001° |
| β | 79.008 ± 0.001° |
| γ | 86.776 ± 0.001° |
| Cell volume | 1455.39 ± 0.06 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0425 |
| Residual factor for significantly intense reflections | 0.035 |
| Weighted residual factors for significantly intense reflections | 0.0917 |
| Weighted residual factors for all reflections included in the refinement | 0.0965 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181307 (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 2/23/85. |
2238564.cif 2238564.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. |
2238564.cif 2238564.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2238564.cif 2238564.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2238564.cif 2238564.hkl |
| 88708 | 2013-10-02 | cif/ Adding structures of 2238564 via cif-deposit CGI script. |
2238564.cif |
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Users of the data should acknowledge the original authors of the
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