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Information card for entry 2228572
Preview
| Coordinates | 2228572.cif |
|---|---|
| Structure factors | 2228572.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Bis(2,6-dihydroxybenzoato-κ^2^<i>O</i>^1^<i>,O</i>^1'^)(nitrato- κ^2^<i>O</i>,<i>O</i>')bis(1,10-phenanthroline- κ^2^<i>N</i>,<i>N</i>')samarium(III) |
|---|---|
| Formula | C38 H26 N5 O11 Sm |
| Calculated formula | C38 H26 N5 O11 Sm |
| SMILES | [Sm]12345([O]=C(O1)c1c(O)cccc1O)([O]=C(O2)c1c(O)cccc1O)([O]=N(=O)O3)([n]1cccc2c1c1[n]4cccc1cc2)[n]1cccc2c1c1[n]5cccc1cc2 |
| Title of publication | Bis(2,6-dihydroxybenzoato-κ^2^<i>O</i>^1^<i>,O</i>^1'^)(nitrato-κ^2^<i>O</i>,<i>O</i>')bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')samarium(III) |
| Authors of publication | Hu, Guobo; Wang, Chiya; Jin, Dingfeng; Jin, Hongxiao |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 12 |
| Pages of publication | m1613 |
| a | 11.2022 ± 0.0003 Å |
| b | 26.7672 ± 0.0007 Å |
| c | 14.3326 ± 0.0005 Å |
| α | 90° |
| β | 127.635 ± 0.002° |
| γ | 90° |
| Cell volume | 3403.4 ± 0.2 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0519 |
| Residual factor for significantly intense reflections | 0.048 |
| Weighted residual factors for significantly intense reflections | 0.1179 |
| Weighted residual factors for all reflections included in the refinement | 0.1217 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2228572.cif 2228572.hkl |
| 181206 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/85. |
2228572.cif 2228572.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2228572.cif 2228572.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228572.cif 2228572.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. | 2228572.cif 2228572.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228572.cif 2228572.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228572.cif 2228572.hkl |
| 5801 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2228572, 2228573, 2228574, 2228575, 2228576, 2228577, 2228578, 2228579, 2228580, 2228581 via cif-deposit CGI script. |
2228572.cif |
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Users of the data should acknowledge the original authors of the
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