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Information card for entry 2231141
Preview
| Coordinates | 2231141.cif |
|---|---|
| Structure factors | 2231141.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | bis[hydrotris(pyrazol-1-yl)borato]iron(II) |
|---|---|
| Formula | C18 H20 B2 Fe N12 |
| Calculated formula | C18 H20 B2 Fe N12 |
| SMILES | [BH]12n3ccc[n]3[Fe]34([n]5cccn5[BH](n5ccc[n]35)n3ccc[n]43)([n]3cccn13)[n]1cccn21 |
| Title of publication | A tetragonal polymorph of bis[hydrotris(pyrazol-1-yl)borato]iron(II) |
| Authors of publication | Ni, Zhong-Hai; Li, Guo-Ling; Ma, Rui; Nie, Jing |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | m1033 |
| a | 17.017 ± 0.003 Å |
| b | 17.017 ± 0.003 Å |
| c | 7.4099 ± 0.0015 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2145.7 ± 0.7 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 138 |
| Hermann-Mauguin space group symbol | P 42/n c m :2 |
| Hall space group symbol | -P 4ac 2ac |
| Residual factor for all reflections | 0.0374 |
| Residual factor for significantly intense reflections | 0.0372 |
| Weighted residual factors for significantly intense reflections | 0.1224 |
| Weighted residual factors for all reflections included in the refinement | 0.1226 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.953 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2231141.cif 2231141.hkl |
| 181233 | 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 2/23/11. |
2231141.cif 2231141.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. |
2231141.cif 2231141.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231141.cif 2231141.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. | 2231141.cif 2231141.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231141.cif 2231141.hkl |
| 27049 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231141 via cif-deposit CGI script. |
2231141.cif |
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Users of the data should acknowledge the original authors of the
structural data.