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Information card for entry 2234684
Preview
| Coordinates | 2234684.cif |
|---|---|
| Structure factors | 2234684.hkl |
| Original IUCr paper | HTML |
| Chemical name | Tris(nitrato-κ^2^<i>O</i>,<i>O</i>')bis[4,4,5,5-tetramethyl-2-(pyridin- 2-yl-κ<i>N</i>)imidazoline-1-oxyl 3-oxide-κ<i>O</i>]holmium(III) |
|---|---|
| Formula | C24 H32 Ho N9 O13 |
| Calculated formula | C24 H32 Ho N9 O13 |
| SMILES | C1(C(N(=C2c3cccc[n]3[Ho]3456([n]7ccccc7C7[N](=[O]6)C(C(N=7=O)(C)C)(C)C)([O]=[N]12)([O]=N(=O)O3)(ON(=[O]4)=O)ON(=[O]5)=O)=O)(C)C)(C)C |
| Title of publication | Tris(nitrato-κ^2^<i>O</i>,<i>O</i>')bis[4,4,5,5-tetramethyl-2-(pyridin-2-yl-κ<i>N</i>)imidazoline-1-oxyl 3-oxide-κ<i>O</i>]holmium(III) |
| Authors of publication | Li, Dong-Jiao |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 5 |
| Pages of publication | m550 |
| a | 12.2627 ± 0.001 Å |
| b | 11.1044 ± 0.0008 Å |
| c | 23.2861 ± 0.0017 Å |
| α | 90° |
| β | 98.391 ± 0.002° |
| γ | 90° |
| Cell volume | 3136.9 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0565 |
| Residual factor for significantly intense reflections | 0.0438 |
| Weighted residual factors for significantly intense reflections | 0.0586 |
| Weighted residual factors for all reflections included in the refinement | 0.061 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.253 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181268 (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 2/23/46. |
2234684.cif 2234684.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. |
2234684.cif 2234684.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234684.cif 2234684.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. | 2234684.cif 2234684.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234684.cif 2234684.hkl |
| 60170 | 2012-06-14 | cif/ Adding structures of 2234684 via cif-deposit CGI script. |
2234684.cif |
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Users of the data should acknowledge the original authors of the
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