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Information card for entry 4307557
Preview
| Coordinates | 4307557.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | ([Bis-(3,5-di-tert-butyl-2-hydroxy-benzyl)-amino]-acetato) (dipyrido[3,2-d:2',3'-f]quinoxaline)iron(III) acetonitrile solvate |
|---|---|
| Formula | C48 H57 Fe N6 O4 |
| Calculated formula | C48 H54 Fe N6 O4 |
| SMILES | [Fe]1234([n]5cccc6c7c(c8ccc[n]1c8c56)nccn7)[N](Cc1c(c(cc(c1)C(C)(C)C)C(C)(C)C)O2)(CC(=O)O4)Cc1cc(cc(c1O3)C(C)(C)C)C(C)(C)C.CC#N |
| Title of publication | Ternary Iron(III) Complex Showing Photocleavage of DNA in the Photodynamic Therapy Window |
| Authors of publication | Mithun Roy; Sounik Saha; Ashis K. Patra; Munirathinam Nethaji; Akhil R. Chakravarty |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2007 |
| Journal volume | 46 |
| Pages of publication | 4368 - 4370 |
| a | 14.907 ± 0.006 Å |
| b | 13.736 ± 0.006 Å |
| c | 21.759 ± 0.009 Å |
| α | 90° |
| β | 92.844 ± 0.009° |
| γ | 90° |
| Cell volume | 4450 ± 3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1635 |
| Residual factor for significantly intense reflections | 0.0927 |
| Weighted residual factors for significantly intense reflections | 0.1989 |
| Weighted residual factors for all reflections included in the refinement | 0.2337 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179113 (current) | 2016-03-23 | cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/75. |
4307557.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4307557.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4307557.cif |
| 1194 | 2010-06-06 | cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory. |
4307557.cif |
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