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Information card for entry 7024303
Preview
| Coordinates | 7024303.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | CuFlamS |
|---|---|
| Formula | C128 H70 Cl4 Cu4 N8 Na2 O22 |
| Calculated formula | C108 H70 Cl3.45 Cu4 N8 Na O22.63 |
| SMILES | N12[N]3=Cc4c([O]5[Cu]63([O]=C2c2c(C31c1ccc(cc1Oc1c3ccc(O)c1)O)cccc2)[Cl][Cu]123[O]=C7N(C8(c9ccc(cc9Oc9c8ccc(O)c9)O)c8ccccc78)[N]1=Cc1ccccc1[O]2[Cu]12([Cl][Cu]785[N](=Cc5c([O]68)cccc5)N5C6(c8ccc(cc8Oc8c6ccc(O)c8)O)c6ccccc6C5=[O]7)[N](=Cc5ccccc5[O]32)N2C3(c5ccc(cc5Oc5c3ccc(O)c5)O)c3c(C2=[O]1)cccc3)cccc4.[Cl-].[Cl-].O.O.[Na+].O |
| Title of publication | Toward the development of prochelators as fluorescent probes of copper-mediated oxidative stress. |
| Authors of publication | Hyman, Lynne M.; Stephenson, Clifton J.; Dickens, Marina G.; Shimizu, Ken D.; Franz, Katherine J. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2010 |
| Journal volume | 39 |
| Journal issue | 2 |
| Pages of publication | 568 - 576 |
| a | 17.948 ± 0.003 Å |
| b | 36.076 ± 0.006 Å |
| c | 17.331 ± 0.002 Å |
| α | 90° |
| β | 120.278 ± 0.006° |
| γ | 90° |
| Cell volume | 9691 ± 3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.1091 |
| Residual factor for significantly intense reflections | 0.0736 |
| Weighted residual factors for significantly intense reflections | 0.1942 |
| Weighted residual factors for all reflections included in the refinement | 0.2127 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 287753 (current) | 2023-11-23 | Fixing Z values and formulae |
7024303.cif |
| 179948 | 2016-03-25 | cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/43. |
7024303.cif |
| 92370 | 2014-01-12 | cif/ Adding structures of 7024303, 7024304, 7024305 via cif-deposit CGI script. |
7024303.cif |
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Users of the data should acknowledge the original authors of the
structural data.