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Information card for entry 7117835
Preview
| Coordinates | 7117835.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C80 H70 N2 O12 |
|---|---|
| Calculated formula | C80 H70 N2 O12 |
| SMILES | C1(=O)c2c3c(C(=O)N1c1c(OC(=O)Cc4c5ccc6c7c5c(cc4)ccc7ccc6)ccc(c1)C(C)(C)CC)ccc1C(=O)N(C(=O)c(c31)cc2)c1c(OC(=O)Cc2c3ccc4c5c3c(cc2)ccc5ccc4)ccc(c1)C(C)(C)CC.O1CCOCC1.O1CCOCC1 |
| 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 | 16.978 ± 0.002 Å |
| b | 16.7517 ± 0.0019 Å |
| c | 10.8751 ± 0.0013 Å |
| α | 90° |
| β | 92.952 ± 0.004° |
| γ | 90° |
| Cell volume | 3088.9 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0632 |
| Residual factor for significantly intense reflections | 0.0487 |
| Weighted residual factors for significantly intense reflections | 0.1156 |
| Weighted residual factors for all reflections included in the refinement | 0.1239 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| 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 |
|---|---|---|---|
| 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. |
7117835.cif |
| 158281 | 2015-09-24 | cif/ Adding structures of 7117835, 7117836, 7117837, 7117838, 7117839, 7117840, 7117841 via cif-deposit CGI script. |
7117835.cif |
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Users of the data should acknowledge the original authors of the
structural data.