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Information card for entry 1540633
Preview
| Coordinates | 1540633.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C26 H31 Br N2 O7 S |
|---|---|
| Calculated formula | C26 H31 Br N2 O7 S |
| SMILES | Brc1c([O-])c(c2c(c(n(c2c1)C)CSc1ccccc1)C(=O)OCC)C[NH+](C)C.OC(=O)CCC(=O)O |
| Title of publication | Role ofWater Molecules to the Electronic States of M-DNA |
| Authors of publication | Mizoguchi, Kenji; Sakamoto, Hirokazu |
| Journal of publication | Crystals |
| Year of publication | 2015 |
| Journal volume | 5 |
| Journal issue | 4 |
| Pages of publication | 475 |
| a | 10.418 ± 0.0011 Å |
| b | 14.7052 ± 0.0015 Å |
| c | 17.8673 ± 0.0018 Å |
| α | 90° |
| β | 99.129 ± 0.002° |
| γ | 90° |
| Cell volume | 2702.6 ± 0.5 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 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 | 0.0419 |
| Residual factor for significantly intense reflections | 0.0303 |
| Weighted residual factors for significantly intense reflections | 0.0696 |
| Weighted residual factors for all reflections included in the refinement | 0.0735 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 170837 (current) | 2015-12-06 | cif/ Adding structures of 1540633 via cif-deposit CGI script. |
1540633.cif |
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Users of the data should acknowledge the original authors of the
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