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Information card for entry 2021727
Preview
| Coordinates | 2021727.cif |
|---|---|
| Structure factors | 2021727.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis[<i>N</i>,<i>N</i>'-bis(2-sulfonatoethyl)-1,4,5,8-naphthalene diimide] di-μ-hydroxido-bis[tetraaquaaluminium(III)] tetrahydrate |
|---|---|
| Formula | C36 H50 Al2 N4 O34 S4 |
| Calculated formula | C36 H50 Al2 N4 O34 S4 |
| SMILES | S(=O)(=O)([O-])CCN1C(=O)c2c3c(C1=O)ccc1c3c(cc2)C(=O)N(C1=O)CCS(=O)(=O)[O-].S(=O)(=O)([O-])CCN1C(=O)c2c3c(C1=O)ccc1c3c(cc2)C(=O)N(C1=O)CCS(=O)(=O)[O-].[Al]1([OH2])([OH2])([OH][Al]([OH]1)([OH2])([OH2])([OH2])[OH2])([OH2])[OH2].O.O.O.O |
| Title of publication | Structural characterization and photochromic behaviour of a novel compound based on a π-acidic naphthalene diimide derivative and a double hydroxide-bridged dinuclear Al^III^ aqua ion cluster |
| Authors of publication | Ke, Hua; Liao, Jian-Zhen; Lu, Can-Zhong |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 8 |
| a | 8.1442 ± 0.0004 Å |
| b | 9.2736 ± 0.0005 Å |
| c | 17.1777 ± 0.001 Å |
| α | 76.525 ± 0.005° |
| β | 80.08 ± 0.004° |
| γ | 76.808 ± 0.004° |
| Cell volume | 1218.6 ± 0.12 Å3 |
| Cell temperature | 100 ± 0.19 K |
| Ambient diffraction temperature | 100 ± 0.19 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0711 |
| Residual factor for significantly intense reflections | 0.0516 |
| Weighted residual factors for significantly intense reflections | 0.1315 |
| Weighted residual factors for all reflections included in the refinement | 0.1473 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 217004 (current) | 2019-07-13 | cif/ hkl/ Adding structures of 2021727 via cif-deposit CGI script. |
2021727.cif 2021727.hkl |
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