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Information card for entry 2240912
Preview
| Coordinates | 2240912.cif |
|---|---|
| Structure factors | 2240912.hkl |
| Original IUCr paper | HTML |
| Common name | Hexakis(dmpu)-di-μ-ηydroxodialuminium iodide tetra(dmpu) solvate |
|---|---|
| Chemical name | Di-μ~2~-hydroxido-bis{tris[1,3-dimethyltetrahydropyrimidin-2(1<i>H</i>)-one-κ<i>O</i>]aluminium} tetraiodide 1,3-dimethyltetrahydropyrimidin-2(1<i>H</i>)-one tetrasolvate |
| Formula | C60 H122 Al2 I4 N20 O12 |
| Calculated formula | C60 H122 Al2 I4 N20 O12 |
| SMILES | C1(N(CCCN1C)C)=[O][Al]1([O]=C2N(CCCN2C)C)([O]=C2N(CCCN2C)C)[OH][Al]([O]=C2N(CCCN2C)C)([O]=C2N(CCCN2C)C)([O]=C2N(CCCN2C)C)[OH]1.[I-].[I-].N1(C(=O)N(CCC1)C)C.N1(C(=O)N(CCC1)C)C.[I-].[I-].N1(C(=O)N(CCC1)C)C.N1(C(=O)N(CCC1)C)C |
| Title of publication | Crystal structure of hexakis(dmpu)-di-μ~2~-hydroxido-dialuminium tetraiodide dmpu tetrasolvate [dmpu is 1,3-dimethyltetrahydropyrimidin-2(1<i>H</i>)-one]: a centrosymmetric dinuclear aluminium complex containing AlO~5~ polyhedra |
| Authors of publication | Lundberg, Daniel; Lyczko, Krzysztof |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 8 |
| Pages of publication | 895 - 898 |
| a | 13.912 ± 0.0002 Å |
| b | 22.6152 ± 0.0002 Å |
| c | 14.4875 ± 0.0003 Å |
| α | 90° |
| β | 116.331 ± 0.002° |
| γ | 90° |
| Cell volume | 4085.18 ± 0.13 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0314 |
| Residual factor for significantly intense reflections | 0.0297 |
| Weighted residual factors for significantly intense reflections | 0.0768 |
| Weighted residual factors for all reflections included in the refinement | 0.0778 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.099 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181909 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/09 |
2240912.cif 2240912.hkl |
| 140996 | 2015-07-08 | cif/ hkl/ Adding structures of 2240912 via cif-deposit CGI script. |
2240912.cif 2240912.hkl |
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Users of the data should acknowledge the original authors of the
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