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Information card for entry 1559798
Preview
| Coordinates | 1559798.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C24 H44 Os P2 |
|---|---|
| Calculated formula | C24 H44 Os P2 |
| SMILES | [P](C(C)C)(c1ccccc1)(C(C)C)[OsH6][P](c1ccccc1)(C(C)C)C(C)C |
| Title of publication | Accurate crystal structures and chemical properties from NoSpherA2. |
| Authors of publication | Kleemiss, Florian; Dolomanov, Oleg V.; Bodensteiner, Michael; Peyerimhoff, Norbert; Midgley, Laura; Bourhis, Luc J.; Genoni, Alessandro; Malaspina, Lorraine A.; Jayatilaka, Dylan; Spencer, John L.; White, Fraser; Grundkötter-Stock, Bernhard; Steinhauer, Simon; Lentz, Dieter; Puschmann, Horst; Grabowsky, Simon |
| Journal of publication | Chemical science |
| Year of publication | 2020 |
| Journal volume | 12 |
| Journal issue | 5 |
| Pages of publication | 1675 - 1692 |
| a | 10.8918 ± 0.0001 Å |
| b | 13.7619 ± 0.0001 Å |
| c | 17.0714 ± 0.0002 Å |
| α | 90° |
| β | 98.563 ± 0.001° |
| γ | 90° |
| Cell volume | 2530.34 ± 0.04 Å3 |
| Cell temperature | 120 ± 0.1 K |
| Ambient diffraction temperature | 120 ± 0.1 K |
| Number of distinct elements | 4 |
| 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 | 0.0143 |
| Residual factor for significantly intense reflections | 0.0119 |
| Weighted residual factors for significantly intense reflections | 0.0185 |
| Weighted residual factors for all reflections included in the refinement | 0.0189 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0722 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 267059 (current) | 2021-07-05 | cif/ Updating files of 1559792, 1559793, 1559794, 1559795, 1559796, 1559797, 1559798 Original log message: Adding full bibliography for 1559792--1559798.cif. |
1559798.cif |
| 262527 | 2021-03-05 | cif/ Updating files of 1559792, 1559793, 1559794, 1559795, 1559796, 1559797, 1559798 Original log message: Adding full bibliography for 1559792--1559798.cif. |
1559798.cif |
| 259915 | 2020-12-16 | cif/ Adding structures of 1559792, 1559793, 1559794, 1559795, 1559796, 1559797, 1559798 via cif-deposit CGI script. |
1559798.cif |
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Users of the data should acknowledge the original authors of the
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