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Information card for entry 7003861
Preview
| Coordinates | 7003861.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C176 H142 As4 N6 O8 S12 Ti2 |
|---|---|
| Calculated formula | C176 H142 As4 N6 O8 S12 Ti2 |
| SMILES | c12c3c(ccc1)C(=O)Nc1cccc4c1cccc4NC(=O)c1c4S[Ti]567(Sc8c(c(ccc8)C(=O)Nc8cccc9c8cccc9NC(=O)c8c9S[Ti]%10(S2)(S3)(Sc2c(S%10)cccc2C(=O)Nc2cccc3c(NC(=O)c%10c(S7)c(S6)ccc%10)cccc23)Sc9ccc8)S5)Sc4ccc1.O(CC)CC.[As+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[As+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.O(CC)CC.[As+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[As+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Self-assembly reactions with a bis(benzene-o-dithiolato) ligand |
| Authors of publication | Hahn, F. Ekkehardt; Birkmann, Birgit; Pape, Tania |
| Journal of publication | Dalton Transactions |
| Year of publication | 2008 |
| Journal issue | 16 |
| Pages of publication | 2100 - 2102 |
| a | 19.483 ± 0.0008 Å |
| b | 13.8938 ± 0.0006 Å |
| c | 28.3429 ± 0.0011 Å |
| α | 90° |
| β | 104.625 ± 0.002° |
| γ | 90° |
| Cell volume | 7423.6 ± 0.5 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.0909 |
| Residual factor for significantly intense reflections | 0.0589 |
| Weighted residual factors for significantly intense reflections | 0.1593 |
| Weighted residual factors for all reflections included in the refinement | 0.1702 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.979 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179742 (current) | 2016-03-25 | cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/38. |
7003861.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7003861.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7003861.cif |
| 1173 | 2010-05-16 | cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing. | 7003861.cif |
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