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Information card for entry 7247914
Preview
| Coordinates | 7247914.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | C6Ph6 |
|---|---|
| Chemical name | Hexaphenylbenzene |
| Formula | C42 H30 |
| Calculated formula | C42 H30 |
| SMILES | c1(ccccc1)c1c(c(c2ccccc2)c(c(c1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1 |
| Title of publication | The crystal structure of hexaphenylbenzene under high hydrostatic pressure |
| Authors of publication | Turner, Gemma F.; Stapleton, Nicholas; Brookes, James; Spagnoli, Dino; Sussardi, Alif N.; Jones, Anita C.; McGonigal, Paul R.; Moggach, Stephen A. |
| Journal of publication | CrystEngComm |
| Year of publication | 2024 |
| Journal volume | 26 |
| Journal issue | 4 |
| Pages of publication | 459 - 467 |
| a | 12.179 ± 0.0017 Å |
| b | 11.8019 ± 0.0017 Å |
| c | 20.61 ± 0.03 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2962 ± 4 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 K |
| Cell measurement pressure | 220000 kPa |
| Ambient diffracton pressure | 220000 kPa |
| Number of distinct elements | 2 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.1709 |
| Residual factor for significantly intense reflections | 0.116 |
| Weighted residual factors for significantly intense reflections | 0.3033 |
| Weighted residual factors for all reflections included in the refinement | 0.3662 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.358 |
| 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 |
|---|---|---|---|
| 289443 (current) | 2024-02-04 | cif/ Updating files of 7247910, 7247911, 7247912, 7247913, 7247914, 7247915 Original log message: Adding full bibliography for 7247910--7247915.cif. |
7247914.cif |
| 288515 | 2023-12-23 | cif/ Adding structures of 7247910, 7247911, 7247912, 7247913, 7247914, 7247915 via cif-deposit CGI script. |
7247914.cif |
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Users of the data should acknowledge the original authors of the
structural data.