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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 |
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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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2240912.html
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