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Information card for entry 1517349
Preview
| Coordinates | 1517349.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C93 H125 Cu8 N31 O43 |
|---|---|
| Calculated formula | C89 H87 Cu8 N31 O39 |
| SMILES | [Cu]1234[OH][Cu]56([O]1c1c(cc(cc1C=[N]5Nc1[n]6cccc1)C(C)(C)C)C=[N]3Nc1[n]4cccc1)ON(=[O]2)=O.[Cu]123[n]4c(N[N]1=Cc1c5[O]2[Cu]2([OH]3)([N](Nc3[n]2cccc3)=Cc5cc(c1)C(C)(C)C)[OH][Cu]123[OH][Cu]56([n]7c(N[N]5=Cc5c([O]16)c(cc(c5)C(C)(C)C)C=[N]3Nc1[n]2cccc1)cccc7)[OH]1[Cu]23[n]5c(N[N]2=Cc2c6[O]3[Cu]13([N](Nc1[n]3cccc1)=Cc6cc(c2)C(C)(C)C)ON(=O)=O)cccc5)cccc4.N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].CO.O.O.O.O.O.O.O.O |
| Title of publication | Highly cytotoxic DNA-interacting copper(ii) coordination compounds. |
| Authors of publication | Brissos, Rosa F.; Torrents, Ester; Mariana Dos Santos Mello, Francyelli; Carvalho Pires, Wanessa; de Paula Silveira-Lacerda, Elisângela; Caballero, Ana B.; Caubet, Amparo; Massera, Chiara; Roubeau, Olivier; Teat, Simon J.; Gamez, Patrick |
| Journal of publication | Metallomics : integrated biometal science |
| Year of publication | 2014 |
| Journal volume | 6 |
| Journal issue | 10 |
| Pages of publication | 1853 - 1868 |
| a | 15.8661 ± 0.0005 Å |
| b | 15.9224 ± 0.0005 Å |
| c | 26.4434 ± 0.0009 Å |
| α | 76.076 ± 0.001° |
| β | 87.396 ± 0.001° |
| γ | 68.366 ± 0.001° |
| Cell volume | 6020.3 ± 0.3 Å3 |
| Cell temperature | 190 ± 2 K |
| Ambient diffraction temperature | 190 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0652 |
| Residual factor for significantly intense reflections | 0.0445 |
| Weighted residual factors for significantly intense reflections | 0.1316 |
| Weighted residual factors for all reflections included in the refinement | 0.14 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1517349.cif |
| 124853 | 2014-10-06 | cif/ Updating files of 1517344, 1517345, 1517346, 1517347, 1517348, 1517349 Original log message: Adding full bibliography for 1517344--1517349.cif. |
1517349.cif |
| 121522 | 2014-08-07 | cif/ Adding structures of 1517344, 1517345, 1517346, 1517347, 1517348, 1517349 via cif-deposit CGI script. |
1517349.cif |
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Users of the data should acknowledge the original authors of the
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