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Information card for entry 7125560
Preview
| Coordinates | 7125560.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C93 H108 F9 N6 Na3 O21 S3 |
|---|---|
| Calculated formula | C95.5995 H102 F7.7985 N7.5 Na3 O21.2985 S2.5995 |
| SMILES | c12c3c(cc4c1cccc4)CN(=[O][Na]14([O]=N(Cc5c6c(c7c(c5)cccc7)c5c7c(cc8c5cccc8)CN(=[O][Na]5([O]=N(Cc8c(c2c2c(c8)cccc2)O[Na]2(O3)(O6)(O7)(Oc3c(c6c(cc3CN(=[O]1)(CC)CC)cccc6)c1c(c(cc3c1cccc3)CN(=[O]5)(CC)CC)O2)O4)(CC)CC)(OS(=O)(=O)C(F)(F)F)[OH2])(CC)CC)(CC)CC)[OH2])(CC)CC.c12c3c(cc4c1cccc4)CN(=[O][Na]14([O]=N(Cc5c6c(c7c(c5)cccc7)c5c7c(cc8c5cccc8)CN(=[O][Na]58([O]=N(Cc9c(c2c2c(c9)cccc2)O[Na]2(O3)(O6)(O7)Oc3c(c6c(cc3CN(=[O]1)(CC)CC)cccc6)c1c(c(cc3c1cccc3)CN(=[O]5)(CC)CC)O2)(CC)CC)[O]=S(O8)(=O)C(F)(F)F)(CC)CC)(CC)CC)[O]=S(=O)(O4)C(F)(F)F)(CC)CC.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.N#CC.N#CC.N#CC.N#CC |
| Title of publication | Self-assembly of a stereoselective trinuclear sodium/lithium triple helix. |
| Authors of publication | Capó, Magdalena; Saá, José M; Alvarez, Angel |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2002 |
| Journal issue | 17 |
| Pages of publication | 1982 - 1983 |
| a | 34.5427 ± 0.0011 Å |
| b | 23.4946 ± 0.0007 Å |
| c | 27.6861 ± 0.0009 Å |
| α | 90° |
| β | 96.908 ± 0.001° |
| γ | 90° |
| Cell volume | 22306 ± 1.2 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.3341 |
| Residual factor for significantly intense reflections | 0.1996 |
| Weighted residual factors for significantly intense reflections | 0.4745 |
| Weighted residual factors for all reflections included in the refinement | 0.5419 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.544 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 244039 (current) | 2019-11-28 | cif/ Adding structures of 7125560, 7125561 via cif-deposit CGI script. |
7125560.cif |
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Users of the data should acknowledge the original authors of the
structural data.