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Information card for entry 2228040
Preview
| Coordinates | 2228040.cif |
|---|---|
| Structure factors | 2228040.hkl |
| Original IUCr paper | HTML |
| Chemical name | {6,6'-Dimethoxy-2,2'-[(cyclohexane-1,2- diyl)bis(nitriliomethylidyne)]diphenolato}trinitratolanthanum(III) methanol monosolvate |
|---|---|
| Formula | C23 H30 La N5 O14 |
| Calculated formula | C23 H30 La N5 O14 |
| SMILES | [La]123456(ON(=[O]5)=O)(ON(=[O]6)=O)([O]=c5c(cccc5=CN[C@@H]5CCCC[C@@H]5NC=c5cccc(c5=[O]2)[O]3C)[O]1C)ON(=O)=[O]4.CO |
| Title of publication | {6,6'-Dimethoxy-2,2'-[(cyclohexane-1,2-diyl)bis(nitriliomethylidyne)]diphenolato}trinitratolanthanum(III) methanol monosolvate |
| Authors of publication | Chen, Peng; Bao, Yan; Yan, Peng-Fei; Li, Guang-Ming |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 9 |
| Pages of publication | m1177 |
| a | 9.7809 ± 0.0004 Å |
| b | 12.8783 ± 0.0005 Å |
| c | 13.0904 ± 0.0005 Å |
| α | 79.374 ± 0.001° |
| β | 68.743 ± 0.001° |
| γ | 82.27 ± 0.001° |
| Cell volume | 1506.22 ± 0.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0366 |
| Residual factor for significantly intense reflections | 0.0329 |
| Weighted residual factors for significantly intense reflections | 0.0889 |
| Weighted residual factors for all reflections included in the refinement | 0.0919 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181201 (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 2/22/80. |
2228040.cif 2228040.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. |
2228040.cif 2228040.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228040.cif 2228040.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. | 2228040.cif 2228040.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228040.cif 2228040.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2228040.cif 2228040.hkl |
| 5077 | 2010-12-18 | ../uploads/cif-deposit/cod/cif Adding structures of 2228040 via cif-deposit CGI script. |
2228040.cif |
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Users of the data should acknowledge the original authors of the
structural data.