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Information card for entry 2235377
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| Coordinates | 2235377.cif |
|---|---|
| Structure factors | 2235377.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-(3-Acetylanilino)-1-ferrocenylpropan-1-one |
|---|---|
| Formula | C21 H21 Fe N O2 |
| Calculated formula | C21 H21 Fe N O2 |
| SMILES | [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C(=O)CCNc1cc(ccc1)C(=O)C)[cH]1[cH]5[cH]6[cH]7[cH]81 |
| Title of publication | 3-(3-Acetylanilino)-1-ferrocenylpropan-1-one |
| Authors of publication | Novaković, Sladjana B.; Stevanović, Dragana; Divjaković, Vladimir; Bogdanović, Goran A.; Vukićević, Rastko D. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 7 |
| Pages of publication | m979 - m980 |
| a | 22.7768 ± 0.0008 Å |
| b | 7.3978 ± 0.0001 Å |
| c | 22.2118 ± 0.0007 Å |
| α | 90° |
| β | 109.642 ± 0.004° |
| γ | 90° |
| Cell volume | 3524.87 ± 0.19 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0825 |
| Residual factor for significantly intense reflections | 0.0572 |
| Weighted residual factors for significantly intense reflections | 0.1026 |
| Weighted residual factors for all reflections included in the refinement | 0.1115 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.125 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181275 (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 2/23/53. |
2235377.cif 2235377.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2235377.cif 2235377.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235377.cif 2235377.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2235377.cif 2235377.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235377.cif 2235377.hkl |
| 63828 | 2012-08-10 | cif/ Adding structures of 2235377 via cif-deposit CGI script. |
2235377.cif |
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Users of the data should acknowledge the original authors of the
structural data.