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Information card for entry 2239485
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| Coordinates | 2239485.cif |
|---|---|
| Structure factors | 2239485.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | (<i>E</i>)-1-Ferrocenyl-3-(2-methoxyphenyl)prop-2-en-1-one |
|---|---|
| Formula | C20 H18 Fe O2 |
| Calculated formula | C20 H18 Fe O2 |
| SMILES | [cH]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[c]82C(=O)/C=C/c1ccccc1OC |
| Title of publication | (<i>E</i>)-1-Ferrocenyl-3-(2-methoxyphenyl)prop-2-en-1-one |
| Authors of publication | Otaño Vega, Myrna R.; Rivero, Kennett I.; Montes González, Ingrid |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 3 |
| Pages of publication | m108 - m109 |
| a | 8.8352 ± 0.0001 Å |
| b | 11.4047 ± 0.0001 Å |
| c | 16.1327 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1625.58 ± 0.03 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0321 |
| Residual factor for significantly intense reflections | 0.026 |
| Weighted residual factors for significantly intense reflections | 0.0619 |
| Weighted residual factors for all reflections included in the refinement | 0.0647 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181894 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/94. |
2239485.cif 2239485.hkl |
| 181313 | 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 2/23/94. |
2239485.cif 2239485.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. |
2239485.cif 2239485.hkl |
| 110768 | 2014-04-19 | cif/ hkl/ Adding structures of 2239485 via cif-deposit CGI script. |
2239485.cif 2239485.hkl |
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