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Information card for entry 4331837
Preview
| Coordinates | 4331837.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Compound X |
|---|---|
| Formula | C36 H88 Cl4 Cu4 N8 O20 |
| Calculated formula | C36 H76 Cl4 Cu4 N8 O20 |
| SMILES | [C@@H]12C[C@H]3CC(C1)OC(=O)CCCC(=O)OC1C[C@H]4[NH2][Cu]56([OH]7[Cu]8([NH2]2)([NH2]3)[OH]5[Cu]235[NH2][C@@H]9C[C@@H](CC(C9)OC(=O)CCCC(=O)OC9C[C@H]%10[NH2][Cu]7([NH2][C@H](C%10)C9)([OH]63)[OH]85)[NH2]2)[NH2][C@H](C4)C1.O.O.O.CO.[Cl-].[Cl-].O.O.O.CO.[Cl-].[Cl-] |
| Title of publication | Controlling Aggregation of Copper(II)-Based Coordination Compounds: From Mononuclear to Dinuclear, Tetranuclear, and Polymeric Copper Complexes |
| Authors of publication | Fielden, John; Sprott, Joanna; Long, De-Liang; Kögerler, Paul; Cronin, Leroy |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2006 |
| Journal volume | 45 |
| Journal issue | 7 |
| Pages of publication | 2886 - 2895 |
| a | 24.1409 ± 0.0011 Å |
| b | 15.4935 ± 0.0008 Å |
| c | 15.5757 ± 0.0005 Å |
| α | 90° |
| β | 105.515 ± 0.003° |
| γ | 90° |
| Cell volume | 5613.4 ± 0.4 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.046 |
| Residual factor for significantly intense reflections | 0.034 |
| Weighted residual factors for significantly intense reflections | 0.081 |
| Weighted residual factors for all reflections included in the refinement | 0.085 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179421 (current) | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/18. |
4331837.cif |
| 97930 | 2014-01-29 | cif/ Adding structures of 4331832, 4331833, 4331834, 4331835, 4331836, 4331837, 4331838 via cif-deposit CGI script. |
4331837.cif |
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Users of the data should acknowledge the original authors of the
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