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Information card for entry 1540634
Preview
| Coordinates | 1540634.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C26 H29 Br N2 O7 S |
|---|---|
| Calculated formula | C26 H29 Br N2 O7 S |
| SMILES | S(Cc1n(c2c(c1C(=O)OCC)c(c(O)c(Br)c2)C[NH+](C)C)C)c1ccccc1.O=C([O-])/C=C\C(=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 | 8.3812 ± 0.0012 Å |
| b | 13.0305 ± 0.0018 Å |
| c | 13.2656 ± 0.0019 Å |
| α | 64.054 ± 0.002° |
| β | 83.078 ± 0.002° |
| γ | 86.643 ± 0.002° |
| Cell volume | 1293.2 ± 0.3 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0477 |
| Residual factor for significantly intense reflections | 0.0337 |
| Weighted residual factors for significantly intense reflections | 0.0759 |
| Weighted residual factors for all reflections included in the refinement | 0.0804 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 170838 (current) | 2015-12-06 | cif/ Adding structures of 1540634 via cif-deposit CGI script. |
1540634.cif |
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Users of the data should acknowledge the original authors of the
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