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Information card for entry 4131098
Preview
| Coordinates | 4131098.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H15 Br N6 S3 Zn |
|---|---|
| Calculated formula | C13 H15 Br N6 S3 Zn |
| SMILES | [Zn]123(Br)[n]4c(SC3(Sc3[n]1ccn3C)Sc1[n]2ccn1C)n(cc4)C |
| Title of publication | Modulation of Zn-C Bond Lengths Induced by Ligand Architecture in Zinc Carbatrane Compounds. |
| Authors of publication | Ruccolo, Serge; Sattler, Wesley; Rong, Yi; Parkin, Gerard |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2016 |
| Journal volume | 138 |
| Journal issue | 44 |
| Pages of publication | 14542 - 14545 |
| a | 9.4115 ± 0.0006 Å |
| b | 13.1229 ± 0.0009 Å |
| c | 14.5918 ± 0.001 Å |
| α | 90° |
| β | 98.222 ± 0.001° |
| γ | 90° |
| Cell volume | 1783.7 ± 0.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0484 |
| Residual factor for significantly intense reflections | 0.0319 |
| Weighted residual factors for significantly intense reflections | 0.0755 |
| Weighted residual factors for all reflections included in the refinement | 0.0822 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 241386 (current) | 2019-11-25 | cif/ Adding structures of 4131098 via cif-deposit CGI script. |
4131098.cif |
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