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Information card for entry 2018371
Preview
| Coordinates | 2018371.cif |
|---|---|
| Structure factors | 2018371.hkl |
| Original IUCr paper | HTML |
| Formula | C19 H18 Fe N2 O3 |
|---|---|
| Calculated formula | C19 H18 Fe N2 O3 |
| SMILES | [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)C(=O)CCNc1cc(N(=O)=O)ccc1)[cH]1[cH]5[cH]6[cH]7[cH]81 |
| Title of publication | A new polymorph of 1-ferrocenyl-3-(3-nitroanilino)propan-1-one |
| Authors of publication | Stevanović, Dragana; Pejović, Anka; Novaković, Sladjana B.; Bogdanović, Goran A.; Divjaković, Vladimir; Vukićević, Rastko D. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 2 |
| Pages of publication | m37 - m40 |
| a | 7.6075 ± 0.0003 Å |
| b | 10.1342 ± 0.0007 Å |
| c | 11.9062 ± 0.0006 Å |
| α | 73.805 ± 0.005° |
| β | 81.35 ± 0.004° |
| γ | 75.891 ± 0.005° |
| Cell volume | 851.55 ± 0.08 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0562 |
| Residual factor for significantly intense reflections | 0.0418 |
| Weighted residual factors for significantly intense reflections | 0.0831 |
| Weighted residual factors for all reflections included in the refinement | 0.0911 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180852 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/83. |
2018371.cif 2018371.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018371.cif 2018371.hkl |
| 132410 | 2015-02-25 | cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ | perl -ne 'print $1."\n" if /\b(\d{7})\s*$/' \ | codid2file \ | xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s*? ( \n ; \s*? \n ; | '\'' \s* '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse' |
2018371.cif 2018371.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018371.cif 2018371.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. | 2018371.cif 2018371.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2018371.cif 2018371.hkl |
| 38221 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2018371 via cif-deposit CGI script. |
2018371.cif |
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Users of the data should acknowledge the original authors of the
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