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Information card for entry 2239834
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| Coordinates | 2239834.cif |
|---|---|
| Structure factors | 2239834.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-Ferrocenyl-2-(4-methylbenzoyl)spiro[11<i>H</i>-pyrrolidizine-3,11'-\ indeno[1,2-<i>b</i>]quinoxaline] |
|---|---|
| Formula | C39 H33 Fe N3 O |
| Calculated formula | C39 H33 Fe N3 O |
| SMILES | [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)[C@@H]1[C@]2(N3CCC[C@H]3[C@H]1C(=O)c1ccc(cc1)C)c1ccccc1c1nc3ccccc3nc21)[cH]1[cH]8[cH]7[cH]6[cH]51.[Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)[C@H]1[C@@]2(N3CCC[C@@H]3[C@@H]1C(=O)c1ccc(cc1)C)c1ccccc1c1nc3ccccc3nc21)[cH]1[cH]8[cH]7[cH]6[cH]51 |
| Title of publication | Crystal structure of 1-ferrocenyl-2-(4-methylbenzoyl)spiro[11<i>H</i>-pyrrolidizine-3,11'-indeno[1,2-<i>b</i>]quinoxaline] |
| Authors of publication | Chandralekha, Kuppan; Gavaskar, Deivasigamani; Sureshbabu, Adukamparai Rajukrishnan; Lakshmi, Srinivasakannan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 9 |
| Pages of publication | 124 - 126 |
| a | 12.0017 ± 0.0004 Å |
| b | 30.2487 ± 0.001 Å |
| c | 9.3597 ± 0.0003 Å |
| α | 90° |
| β | 116.179 ± 0.001° |
| γ | 90° |
| Cell volume | 3049.35 ± 0.18 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.026 |
| Residual factor for significantly intense reflections | 0.0242 |
| Weighted residual factors for significantly intense reflections | 0.0613 |
| Weighted residual factors for all reflections included in the refinement | 0.0624 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181898 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/98. |
2239834.cif 2239834.hkl |
| 181317 | 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 2/23/98. |
2239834.cif 2239834.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. |
2239834.cif 2239834.hkl |
| 121816 | 2014-08-10 | cif/ hkl/ Adding structures of 2239834 via cif-deposit CGI script. |
2239834.cif 2239834.hkl |
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Users of the data should acknowledge the original authors of the
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