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Information card for entry 7246759
Preview
| Coordinates | 7246759.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | decaphenylbiphenyl toluene solvate |
|---|---|
| Formula | C79 H58 |
| Calculated formula | C79 H58 |
| Title of publication | How great is the stabilization of crowded polyphenylbiphenyls by London dispersion? |
| Authors of publication | R A C Lima, Carlos F; Mague, Joel T.; Du, Yuchen; Pascal, Jr, Robert A; Santos, Luís M N B F |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2023 |
| Journal volume | 25 |
| Journal issue | 19 |
| Pages of publication | 13359 - 13375 |
| a | 11.0605 ± 0.0003 Å |
| b | 11.8611 ± 0.0003 Å |
| c | 23.6616 ± 0.0006 Å |
| α | 88.391 ± 0.001° |
| β | 86.937 ± 0.001° |
| γ | 65.319 ± 0.001° |
| Cell volume | 2816.5 ± 0.13 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 2 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.086 |
| Residual factor for significantly intense reflections | 0.0661 |
| Weighted residual factors for significantly intense reflections | 0.1358 |
| Weighted residual factors for all reflections included in the refinement | 0.1494 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.101 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 284339 (current) | 2023-06-05 | cif/ Updating files of 7246757, 7246758, 7246759, 7246760 Original log message: Adding full bibliography for 7246757--7246760.cif. |
7246759.cif |
| 283147 | 2023-05-05 | cif/ Adding structures of 7246757, 7246758, 7246759, 7246760 via cif-deposit CGI script. |
7246759.cif |
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Users of the data should acknowledge the original authors of the
structural data.