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Information card for entry 2017801
Preview
| Coordinates | 2017801.cif |
|---|---|
| Structure factors | 2017801.hkl |
| Original IUCr paper | HTML |
| Common name | Methyl-1'-aminoferrocene-1-carboxylate |
|---|---|
| Chemical name | Methyl 1'-aminoferrocene-1-carboxylate |
| Formula | C12 H13 Fe N O2 |
| Calculated formula | C12 H13 Fe N O2 |
| SMILES | [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)N)[c]1([cH]5[cH]6[cH]7[cH]81)C(=O)OC |
| Title of publication | Ferrocene compounds: methyl 1'-aminoferrocene-1-carboxylate |
| Authors of publication | Förster, Christoph; Siebler, Daniel; Heinze, Katja |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 9 |
| Pages of publication | m235 - m237 |
| a | 13.72031 ± 0.00018 Å |
| b | 7.34436 ± 0.0001 Å |
| c | 11.04962 ± 0.00014 Å |
| α | 90° |
| β | 106.12 ± 0.0007° |
| γ | 90° |
| Cell volume | 1069.66 ± 0.02 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0307 |
| Residual factor for significantly intense reflections | 0.0267 |
| Weighted residual factors for significantly intense reflections | 0.0691 |
| Weighted residual factors for all reflections included in the refinement | 0.0706 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180847 (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 2/01/78. |
2017801.cif 2017801.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. |
2017801.cif 2017801.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2017801.cif 2017801.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. | 2017801.cif 2017801.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2017801.cif 2017801.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2017801.cif 2017801.hkl |
| 4109 | 2010-12-16 | ../uploads/cif-deposit/cod/cif Adding structures of 2017801 via cif-deposit CGI script. |
2017801.cif |
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Users of the data should acknowledge the original authors of the
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