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Information card for entry 7246758
Preview
| Coordinates | 7246758.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | decaphenylbiphenyl nitrobenzene solvate |
|---|---|
| Formula | C78 H55 N O2 |
| Calculated formula | C78 H55 N O2 |
| 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 | 11.0348 ± 0.0005 Å |
| b | 11.8689 ± 0.0005 Å |
| c | 23.7364 ± 0.001 Å |
| α | 87.797 ± 0.002° |
| β | 87.113 ± 0.002° |
| γ | 65.626 ± 0.002° |
| Cell volume | 2827.6 ± 0.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0992 |
| Residual factor for significantly intense reflections | 0.0672 |
| Weighted residual factors for significantly intense reflections | 0.1393 |
| Weighted residual factors for all reflections included in the refinement | 0.159 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| 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. |
7246758.cif |
| 283147 | 2023-05-05 | cif/ Adding structures of 7246757, 7246758, 7246759, 7246760 via cif-deposit CGI script. |
7246758.cif |
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Users of the data should acknowledge the original authors of the
structural data.