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Information card for entry 2233463
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| Coordinates | 2233463.cif |
|---|---|
| Structure factors | 2233463.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Aqua[tris(2-{5-[(4-methylphenyl)diazenyl]-2- oxidobenzylideneamino}ethyl)amine]samarium(III) acetonitrile monosolvate |
|---|---|
| Formula | C50 H50 N11 O4 Sm |
| Calculated formula | C50 H50 N11 O4 Sm |
| SMILES | [Sm]123456(Oc7c(C=[N]5CC[N]3(CC[N]4=Cc3cc(N=Nc4ccc(cc4)C)ccc3O1)CC[N]6=Cc1cc(N=Nc3ccc(cc3)C)ccc1O2)cc(N=Nc1ccc(cc1)C)cc7)[OH2].N#CC |
| Title of publication | Aqua[tris(2-{5-[(4-methylphenyl)diazenyl]-2-oxidobenzylideneamino}ethyl)amine]samarium(III) acetonitrile monosolvate |
| Authors of publication | Salehzadeh, Sadegh; Mahdavian, Mahsa; Khalaj, Mehdi |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 2 |
| Pages of publication | m96 |
| a | 19.9785 ± 0.0005 Å |
| b | 20.4849 ± 0.0004 Å |
| c | 11.4683 ± 0.0008 Å |
| α | 90° |
| β | 95.375 ± 0.0014° |
| γ | 90° |
| Cell volume | 4672.9 ± 0.4 Å3 |
| Cell temperature | 150 ± 1 K |
| Ambient diffraction temperature | 150 ± 1 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 | 0.1474 |
| Residual factor for significantly intense reflections | 0.0561 |
| Weighted residual factors for significantly intense reflections | 0.097 |
| Weighted residual factors for all reflections included in the refinement | 0.1284 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| 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. |
2233463.cif 2233463.hkl |
| 181256 | 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 2/23/34. |
2233463.cif 2233463.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. |
2233463.cif 2233463.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233463.cif 2233463.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. | 2233463.cif 2233463.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233463.cif 2233463.hkl |
| 38259 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2233463 via cif-deposit CGI script. |
2233463.cif |
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Users of the data should acknowledge the original authors of the
structural data.