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Information card for entry 7011169
Preview
| Coordinates | 7011169.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C43 H54 B N6 Na O6 |
|---|---|
| Calculated formula | C43 H54 B N6 Na O6 |
| SMILES | [Na]12345([N]6(CCn7c8ncnc(c8nc7)N)CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6)[OH2].[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Inner- and outer-sphere binding of the minor groove site of adenine by alkali metal ions |
| Authors of publication | Ashleigh E. Gibson; Clayton Price; William Clegg; Andrew Houlton |
| Journal of publication | J. Chem. Soc., Dalton Trans. |
| Year of publication | 2002 |
| Journal issue | 2 |
| Pages of publication | 131 - 133 |
| a | 15.1053 ± 0.0013 Å |
| b | 13.3332 ± 0.0012 Å |
| c | 22.2103 ± 0.0019 Å |
| α | 90° |
| β | 108.227 ± 0.002° |
| γ | 90° |
| Cell volume | 4248.8 ± 0.6 Å3 |
| Cell temperature | 160 ± 2 K |
| Ambient diffraction temperature | 160 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0498 |
| Residual factor for significantly intense reflections | 0.0394 |
| Weighted residual factors for significantly intense reflections | 0.1034 |
| Weighted residual factors for all reflections included in the refinement | 0.1103 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 213973 (current) | 2019-03-05 | cod/ Removed potentially copyrighted or irrelevant data items from 1289 entries. |
7011169.cif |
| 179815 | 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 7/01/11. |
7011169.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7011169.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7011169.cif |
| 3896 | 2010-12-08 | cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/. |
7011169.cif |
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Users of the data should acknowledge the original authors of the
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