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Information card for entry 7019096
Preview
| Coordinates | 7019096.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C92 H86 Cl2 N12 O20 S6 Zn4 |
|---|---|
| Calculated formula | C92 H86 Cl2 N12 O20 S6 Zn4 |
| SMILES | c1[n]2c3c(n1S(=O)(=O)c1ccc(cc1)C)cccc3[O]1[Zn]3456[n]7cn(S(=O)(=O)c8ccc(cc8)C)c8cccc(c78)[O]6[Zn]2(Cl)[O]2c6cccc7n(S(=O)(=O)c8ccc(cc8)C)c[n](c67)[Zn]6712[n]1cn(S(=O)(=O)c2ccc(cc2)C)c2cccc(c12)[O]7[Zn](Cl)([n]1cn(c2cccc(c12)[O]56)S(=O)(=O)c1ccc(cc1)C)[O]3c1cccc2n(S(=O)(=O)c3ccc(cc3)C)c[n]4c12.C(C)OCC.CCOCC |
| Title of publication | Investigating chelating sulfonamides and their use in metalloproteinase inhibitors. |
| Authors of publication | Tanakit, Alisa; Rouffet, Matthieu; Martin, David P.; Cohen, Seth M. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2012 |
| Journal volume | 41 |
| Journal issue | 21 |
| Pages of publication | 6507 - 6515 |
| a | 13.7701 ± 0.0011 Å |
| b | 13.8498 ± 0.0012 Å |
| c | 14.3225 ± 0.0012 Å |
| α | 74.033 ± 0.003° |
| β | 71.268 ± 0.003° |
| γ | 75.693 ± 0.003° |
| Cell volume | 2448.9 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0641 |
| Residual factor for significantly intense reflections | 0.0422 |
| Weighted residual factors for significantly intense reflections | 0.1136 |
| Weighted residual factors for all reflections included in the refinement | 0.1337 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179894 (current) | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/90. |
7019096.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7019096.cif |
| 60439 | 2012-06-14 | cif/ Adding structures of 7019094, 7019095, 7019096, 7019097, 7019098, 7019099, 7019100, 7019101, 7019102, 7019103, 7019104, 7019105 via cif-deposit CGI script. |
7019096.cif |
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Users of the data should acknowledge the original authors of the
structural data.