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Information card for entry 2228580
Preview
| Coordinates | 2228580.cif |
|---|---|
| Structure factors | 2228580.hkl |
| Original IUCr paper | HTML |
| Chemical name | Diaqua(2,6-dihydroxybenzoato-κ^2^<i>O</i>^1^,<i>O</i>^1'^)bis(2,6- dihydroxybenzoato-κ<i>O</i>^1^)bis(1,10-phenanthroline-κ^2^<i>N</i>, <i>N</i>')lanthanum(III)‒1,10-phenanthroline (1/1) |
|---|---|
| Formula | C57 H43 La N6 O14 |
| Calculated formula | C57 H43 La N6 O14 |
| SMILES | [La]123(OC(=O)c5c(O)cccc5O)([OH2])([OH2])(OC(=O)c5c(O)cccc5O)([n]5c6c7[n]3cccc7ccc6ccc5)([n]3c5c6[n]1cccc6ccc5ccc3)[O]=C(O2)c1c(O)cccc1O.c1c2c(nccc2)c2ncccc2c1 |
| Title of publication | Diaqua(2,6-dihydroxybenzoato-κ^2^<i>O</i>^1^<i>,O</i>^1'^)bis(2,6-dihydroxybenzoato-κ<i>O</i>^1^)bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')lanthanum(III)‒1,10-phenanthroline (1/1) |
| Authors of publication | Cai, Yaling; Dong, Weiqin; Jin, Hongxiao |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 12 |
| Pages of publication | m1610 - m1611 |
| a | 13.9735 ± 0.0003 Å |
| b | 19.6751 ± 0.0003 Å |
| c | 18.6337 ± 0.0003 Å |
| α | 90° |
| β | 98.059 ± 0.002° |
| γ | 90° |
| Cell volume | 5072.37 ± 0.16 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291 ± 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 | 0.0444 |
| Residual factor for significantly intense reflections | 0.0308 |
| Weighted residual factors for significantly intense reflections | 0.0825 |
| Weighted residual factors for all reflections included in the refinement | 0.0856 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181206 (current) | 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. |
2228580.cif 2228580.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. |
2228580.cif 2228580.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228580.cif 2228580.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. | 2228580.cif 2228580.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228580.cif 2228580.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228580.cif 2228580.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. |
2228580.cif |
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