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Information card for entry 2230687
Preview
| Coordinates | 2230687.cif |
|---|---|
| Structure factors | 2230687.hkl |
| Original IUCr paper | HTML |
| Chemical name | Acetonitriledicarbonyl(η^5^-pentamethylcyclopentadienyl)iron(II) tetrafluoridoborate |
|---|---|
| Formula | C14 H18 B F4 Fe N O2 |
| Calculated formula | C14 H18 B F4 Fe N O2 |
| SMILES | [c]12([c]3([c]4([c]5([c]1(C)[Fe]2345(C#[O])(C#[O])[N]#CC)C)C)C)C.[B](F)(F)(F)[F-] |
| Title of publication | Acetonitriledicarbonyl(η^5^-pentamethylcyclopentadienyl)iron(II) tetrafluoridoborate |
| Authors of publication | M'thiruaine, Cyprian M.; Friedrich, Holger B.; Changamu, Evans O.; Bala, Muhammad D. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 7 |
| Pages of publication | m924 |
| a | 17.6211 ± 0.0017 Å |
| b | 6.5141 ± 0.0007 Å |
| c | 14.5794 ± 0.0013 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1673.5 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.055 |
| Residual factor for significantly intense reflections | 0.0441 |
| Weighted residual factors for significantly intense reflections | 0.112 |
| Weighted residual factors for all reflections included in the refinement | 0.1197 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181228 (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 2/23/06. |
2230687.cif 2230687.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. |
2230687.cif 2230687.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230687.cif 2230687.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. | 2230687.cif 2230687.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230687.cif 2230687.hkl |
| 23417 | 2011-08-08 | hkl/ Adding Fobs data for the recently deposited coordinates from IUCr. |
2230687.cif 2230687.hkl |
| 23002 | 2011-08-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230687 via cif-deposit CGI script. |
2230687.cif |
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Users of the data should acknowledge the original authors of the
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