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Information card for entry 2238560
Preview
| Coordinates | 2238560.cif |
|---|---|
| Structure factors | 2238560.hkl |
| Original IUCr paper | HTML |
| Chemical name | 6-Ferrocenoyl-7-phenylspiro[hexahydropyrrolo[1,2-<i>c</i>][1,3]thiazole-5,11'-indeno[1,2-<i>b</i>]quinoxaline] |
|---|---|
| Formula | C37 H29 Fe N3 O S |
| Calculated formula | C37 H29 Fe N3 O S |
| SMILES | c1cccc2c1nc1c(c3ccccc3[C@]31[C@@H]([C@H]([C@@H]1CSCN31)c1ccccc1)C(=O)[c]13[cH]4[cH]5[cH]6[cH]1[Fe]17893456[cH]3[cH]1[cH]7[cH]8[cH]93)n2.c1cccc2c1nc1c(c3ccccc3[C@@]31[C@H]([C@@H]([C@H]1CSCN31)c1ccccc1)C(=O)[c]13[cH]4[cH]5[cH]6[cH]1[Fe]17893456[cH]3[cH]1[cH]7[cH]8[cH]93)n2 |
| Title of publication | 6-Ferrocenoyl-7-phenylspiro[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; Sureshbabu, Adukamparai Rajukrishnan; Raghunathan, Raghavachary; Velmurugan, Devadasan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 9 |
| Pages of publication | m500 |
| a | 9.5687 ± 0.0003 Å |
| b | 10.0175 ± 0.0003 Å |
| c | 17.1768 ± 0.0005 Å |
| α | 80.367 ± 0.002° |
| β | 75.43 ± 0.001° |
| γ | 65.293 ± 0.001° |
| Cell volume | 1444.02 ± 0.08 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 | 0.0394 |
| Residual factor for significantly intense reflections | 0.0336 |
| Weighted residual factors for significantly intense reflections | 0.0892 |
| Weighted residual factors for all reflections included in the refinement | 0.0937 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| 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. |
2238560.cif 2238560.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. |
2238560.cif 2238560.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2238560.cif 2238560.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2238560.cif 2238560.hkl |
| 88704 | 2013-10-02 | cif/ Adding structures of 2238560 via cif-deposit CGI script. |
2238560.cif |
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Users of the data should acknowledge the original authors of the
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