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Information card for entry 4130960
Preview
| Coordinates | 4130960.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H26 Cl2 K N O7 S2 |
|---|---|
| Calculated formula | C13 H26 Cl2 K N O7 S2 |
| SMILES | [K]123456([Cl]CCl)(SSN=[O]6)[O]6CC[O]1CC[O]3CC[O]5CC[O]2CC[O]4CC6 |
| Title of publication | Reactivity of a Nickel Sulfide with Carbon Monoxide and Nitric Oxide. |
| Authors of publication | Hartmann, Nathaniel J.; Wu, Guang; Hayton, Trevor W. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2016 |
| Journal volume | 138 |
| Journal issue | 38 |
| Pages of publication | 12352 - 12355 |
| a | 9.4771 ± 0.0014 Å |
| b | 14.0478 ± 0.0018 Å |
| c | 16.771 ± 0.003 Å |
| α | 90° |
| β | 98.978 ± 0.004° |
| γ | 90° |
| Cell volume | 2205.4 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.0515 |
| Residual factor for significantly intense reflections | 0.0343 |
| Weighted residual factors for significantly intense reflections | 0.0676 |
| Weighted residual factors for all reflections included in the refinement | 0.074 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 241285 (current) | 2019-11-25 | cif/ Adding structures of 4130958, 4130959, 4130960 via cif-deposit CGI script. |
4130960.cif |
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Users of the data should acknowledge the original authors of the
structural data.