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Information card for entry 7117839
Preview
| Coordinates | 7117839.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C72 H54 N2 O8 |
|---|---|
| Calculated formula | C72 H54 N2 O8 |
| Title of publication | Solvent-induced reversible solid-state colour change of an intramolecular charge-transfer complex |
| Authors of publication | Ping Li; Josef M. Maier; Jungwun Hwang; Mark D. Smith; Jeanette A. Krause; Brian T. Mullis; Sharon M. S. Strickland; Ken D. Shimizu |
| Journal of publication | Chem.Commun. |
| Year of publication | 2015 |
| Journal volume | 51 |
| Pages of publication | 14809 |
| a | 8.4849 ± 0.0007 Å |
| b | 12.661 ± 0.0011 Å |
| c | 13.7331 ± 0.0012 Å |
| α | 108.388 ± 0.002° |
| β | 98.716 ± 0.002° |
| γ | 104.328 ± 0.002° |
| Cell volume | 1313.5 ± 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 | 0.0824 |
| Residual factor for significantly intense reflections | 0.0518 |
| Weighted residual factors for significantly intense reflections | 0.1141 |
| Weighted residual factors for all reflections included in the refinement | 0.1266 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.7749 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7117839.cif |
| 158281 | 2015-09-24 | cif/ Adding structures of 7117835, 7117836, 7117837, 7117838, 7117839, 7117840, 7117841 via cif-deposit CGI script. |
7117839.cif |
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Users of the data should acknowledge the original authors of the
structural data.