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Information card for entry 1542779
Preview
| Coordinates | 1542779.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C54 H42 N2 O8 Zn2 |
|---|---|
| Calculated formula | C54 H42 N2 O8 Zn2 |
| SMILES | [Zn]123([O]=C(O[Zn]([O]=C(O1)c1ccccc1)(OC(=[O]2)c1ccccc1)([O]=C(O3)c1ccccc1)[n]1ccc(cc1)/C=C/c1ccccc1)c1ccccc1)[n]1ccc(cc1)/C=C/c1ccccc1 |
| Title of publication | Second harmonic generation from the `centrosymmetric' crystals |
| Authors of publication | Nalla, Venkatram; Medishetty, Raghavender; Wang, Yue; Bai, Zhaozhi; Sun, Handong; Wei, Ji.; Vittal, Jagadese J. |
| Journal of publication | IUCrJ |
| Year of publication | 2015 |
| Journal volume | 2 |
| Journal issue | 3 |
| Pages of publication | 317 - 321 |
| a | 24.843 ± 0.002 Å |
| b | 12.245 ± 0.0011 Å |
| c | 15.7202 ± 0.0014 Å |
| α | 90° |
| β | 109.498 ± 0.0016° |
| γ | 90° |
| Cell volume | 4507.9 ± 0.7 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0522 |
| Residual factor for significantly intense reflections | 0.0371 |
| Weighted residual factors for significantly intense reflections | 0.0898 |
| Weighted residual factors for all reflections included in the refinement | 0.0981 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1542779.cif |
| 178178 | 2016-03-13 | cif/ Adding structures of 1542779, 1542780, 1542781, 1542782, 1542783 via cif-deposit CGI script. |
1542779.cif |
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Users of the data should acknowledge the original authors of the
structural data.