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Information card for entry 1559795
Preview
| Coordinates | 1559795.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C6.286 H6 O2.57 |
|---|---|
| Calculated formula | C6.285 H6 O2.57 |
| 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 | 16.2023 ± 0.0011 Å |
| b | 16.2023 ± 0.0011 Å |
| c | 5.6943 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 1294.57 ± 0.15 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 :H |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.0162 |
| Residual factor for significantly intense reflections | 0.0145 |
| Weighted residual factors for significantly intense reflections | 0.0332 |
| Weighted residual factors for all reflections included in the refinement | 0.0338 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1216 |
| 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. |
1559795.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. |
1559795.cif |
| 259915 | 2020-12-16 | cif/ Adding structures of 1559792, 1559793, 1559794, 1559795, 1559796, 1559797, 1559798 via cif-deposit CGI script. |
1559795.cif |
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Users of the data should acknowledge the original authors of the
structural data.