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Information card for entry 2235416
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| Coordinates | 2235416.cif |
|---|---|
| Structure factors | 2235416.hkl |
| Original IUCr paper | HTML |
| Chemical name | Dicarbonyl(η^5^-cyclopentadienyl)(2,3-dibromopropanamine- κ<i>N</i>)iron(II) tetrafluoridoborate |
|---|---|
| Formula | C10 H12 B Br2 F4 Fe N O2 |
| Calculated formula | C10 H12 B Br2 F4 Fe N O2 |
| SMILES | [cH]12[cH]3[cH]4[cH]5[cH]1[Fe]2345(C#[O])(C#[O])[NH2]CC(CBr)Br.[B](F)(F)(F)[F-] |
| Title of publication | Dicarbonyl(η^5^-cyclopentadienyl)(2,3-dibromopropanamine-κ<i>N</i>)iron(II) tetrafluoridoborate |
| Authors of publication | M'thiruaine, Cyprian M.; Friedrich, Holger B.; Changamu, Evans O.; Fernandes, Manuel A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 7 |
| Pages of publication | m932 |
| a | 12.9385 ± 0.0004 Å |
| b | 6.7123 ± 0.0002 Å |
| c | 13.2959 ± 0.0004 Å |
| α | 90° |
| β | 138.664 ± 0.002° |
| γ | 90° |
| Cell volume | 762.66 ± 0.05 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 c 1 |
| Hall space group symbol | P -2yc |
| Residual factor for all reflections | 0.03 |
| Residual factor for significantly intense reflections | 0.0274 |
| Weighted residual factors for significantly intense reflections | 0.0721 |
| Weighted residual factors for all reflections included in the refinement | 0.0755 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.102 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181276 (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 2/23/54. |
2235416.cif 2235416.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. |
2235416.cif 2235416.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235416.cif 2235416.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. | 2235416.cif 2235416.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235416.cif 2235416.hkl |
| 63882 | 2012-08-10 | cif/ Adding structures of 2235416 via cif-deposit CGI script. |
2235416.cif |
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Users of the data should acknowledge the original authors of the
structural data.