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Information card for entry 4111439
Preview
| Coordinates | 4111439.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C160 H215 Fe8 N7 S27 |
|---|---|
| Calculated formula | C166.5 H203 Fe8 N3 S27 |
| SMILES | [Fe]12345([Fe]6789%10[Fe]%11%12%131([Fe]27([S]4%12)([S]58)([S]%10%13)Sc1cc(Sc2c(Sc4ccc(cc4)C)c(Sc4cc(S%11)c(cc4C)C)c(Sc4ccc(cc4)C)c(Sc4cc(S6)c(cc4C)C)c2Sc2ccc(cc2)C)c(cc1C)C)[S]39)[S](CC)[Fe]12345[Fe]6789%10[Fe]%11%12%131([Fe]27([S]5%12)([S]39)([S]%10%13)Sc1cc(Sc2c(Sc5ccc(cc5)C)c(Sc5cc(S%11)c(cc5C)C)c(Sc5ccc(C)cc5)c(Sc5cc(S6)c(cc5C)C)c2Sc2ccc(cc2)C)c(cc1C)C)[S]48.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.CCOCC.CCOCC.CCOCC |
| Title of publication | On [Fe4S4]2±(μ2-SR)-MII Bridge Formation in the Synthesis of an A-Cluster Analogue of Carbon Monoxide Dehydrogenase/Acetylcoenzyme A Synthase |
| Authors of publication | P. Venkateswara Rao; Sumit Bhaduri; Jianfeng Jiang; Daewon Hong; R. H. Holm |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2005 |
| Journal volume | 127 |
| Pages of publication | 1933 - 1945 |
| a | 23.596 ± 0.003 Å |
| b | 24.803 ± 0.003 Å |
| c | 40.915 ± 0.005 Å |
| α | 86.471 ± 0.002° |
| β | 80.242 ± 0.002° |
| γ | 64.576 ± 0.002° |
| Cell volume | 21312 ± 5 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 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 | 0.1579 |
| Residual factor for significantly intense reflections | 0.0802 |
| Weighted residual factors for significantly intense reflections | 0.2058 |
| Weighted residual factors for all reflections included in the refinement | 0.2517 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178885 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/14. |
4111439.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4111439.cif |
| 63038 | 2012-07-13 | cif/ Adding structures of 4111439 via cif-deposit CGI script. |
4111439.cif |
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Users of the data should acknowledge the original authors of the
structural data.