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Information card for entry 2240073
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| Coordinates | 2240073.cif |
|---|---|
| Structure factors | 2240073.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 4-Methyl-2-oxo-2<i>H</i>-chromen-7-yl ferrocenecarboxylate |
|---|---|
| Formula | C21 H16 Fe O4 |
| Calculated formula | C21 H16 Fe O4 |
| SMILES | [Fe]12345678([cH]9[cH]1[cH]2[c]3([cH]49)C(=O)Oc1cc2oc(=O)cc(c2cc1)C)[cH]1[cH]8[cH]7[cH]6[cH]51 |
| Title of publication | Crystal structure of 4-methyl-2-oxo-2<i>H</i>-chromen-7-yl ferrocenecarboxylate |
| Authors of publication | Yu, Juan; Gao, Lei-Lei; Huang, Peng; Wang, Dian-Lei |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 11 |
| Pages of publication | m369 - m370 |
| a | 7.8678 ± 0.0011 Å |
| b | 20.294 ± 0.004 Å |
| c | 11.1455 ± 0.0018 Å |
| α | 90° |
| β | 108.243 ± 0.014° |
| γ | 90° |
| Cell volume | 1690.1 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0433 |
| Residual factor for significantly intense reflections | 0.0311 |
| Weighted residual factors for significantly intense reflections | 0.0795 |
| Weighted residual factors for all reflections included in the refinement | 0.0873 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.156 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181900 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/00 |
2240073.cif 2240073.hkl |
| 181320 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/00. |
2240073.cif 2240073.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240073.cif 2240073.hkl |
| 125433 | 2014-10-16 | cif/ hkl/ Adding structures of 2240073 via cif-deposit CGI script. |
2240073.cif 2240073.hkl |
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Users of the data should acknowledge the original authors of the
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