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Information card for entry 4516399
Preview
| Coordinates | 4516399.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C33 H26 N2 O5 |
|---|---|
| Calculated formula | C33 H26 N2 O5 |
| 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 | 9.6779 ± 0.0008 Å |
| b | 9.7233 ± 0.0008 Å |
| c | 15.3703 ± 0.0012 Å |
| α | 87.907 ± 0.002° |
| β | 86.025 ± 0.002° |
| γ | 63.842 ± 0.002° |
| Cell volume | 1295.08 ± 0.18 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 | 0.0658 |
| Residual factor for significantly intense reflections | 0.0418 |
| Weighted residual factors for significantly intense reflections | 0.0881 |
| Weighted residual factors for all reflections included in the refinement | 0.0959 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.958 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
4516399.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. |
4516399.cif |
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Users of the data should acknowledge the original authors of the
structural data.