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Information card for entry 4516409
Preview
| Coordinates | 4516409.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C39 H26 N2 O3 |
|---|---|
| Calculated formula | C39 H26 N2 O3 |
| SMILES | O=C1[C@@]2([C@H]3C(=O)N(C(=O)[C@H]3[C@]1(c1c2c2ccccc2c2ccccc12)c1ccccc1)c1ncccc1C)c1ccccc1 |
| Title of publication | Correlation between Solid-State and Solution Conformational Ratios in a Series of N-(o-Tolyl)Succinimide Molecular Rotors |
| Authors of publication | Li, Ping; Hwang, Jungwun; Maier, Josef M.; Zhao, Chen; Kaborda, Darya V.; Smith, Mark D.; Pellechia, Perry J.; Shimizu, Ken D. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 8 |
| Pages of publication | 3561 |
| a | 9.1631 ± 0.0004 Å |
| b | 11.6035 ± 0.0005 Å |
| c | 14.0377 ± 0.0007 Å |
| α | 97.493 ± 0.002° |
| β | 90.267 ± 0.002° |
| γ | 112.057 ± 0.001° |
| Cell volume | 1369.16 ± 0.11 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0455 |
| Residual factor for significantly intense reflections | 0.0383 |
| Weighted residual factors for significantly intense reflections | 0.0947 |
| Weighted residual factors for all reflections included in the refinement | 0.0991 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| 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 |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4516409.cif |
| 231291 | 2019-11-22 | cif/ Adding structures of 4516391, 4516392, 4516393, 4516394, 4516395, 4516396, 4516397, 4516398, 4516399, 4516400, 4516401, 4516402, 4516403, 4516404, 4516405, 4516406, 4516407, 4516408, 4516409, 4516410, 4516411 via cif-deposit CGI script. |
4516409.cif |
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