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Information card for entry 4033875
Preview
| Coordinates | 4033875.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C58 H32 O4 |
|---|---|
| Calculated formula | C58 H32 O4 |
| Title of publication | Coumarin-Annelated Regioisomeric Heptahelicenes: Influence of Helicity on Excited-State Properties and Chiroptical Properties. |
| Authors of publication | Mukhopadhyay, Arindam; Jana, Kanyashree; Hossen, Tousif; Sahu, Kalyanasis; Moorthy, Jarugu Narasimha |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2019 |
| Journal volume | 84 |
| Journal issue | 17 |
| Pages of publication | 10658 - 10668 |
| a | 10.2558 ± 0.0006 Å |
| b | 6.9979 ± 0.0004 Å |
| c | 25.3728 ± 0.0014 Å |
| α | 90° |
| β | 95.701 ± 0.002° |
| γ | 90° |
| Cell volume | 1811.98 ± 0.18 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.1059 |
| Residual factor for significantly intense reflections | 0.0599 |
| Weighted residual factors for significantly intense reflections | 0.1359 |
| Weighted residual factors for all reflections included in the refinement | 0.1569 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 222448 (current) | 2019-11-04 | cif/ Adding structures of 4033875 via cif-deposit CGI script. |
4033875.cif |
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Users of the data should acknowledge the original authors of the
structural data.