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Information card for entry 1542782
Preview
Coordinates | 1542782.cif |
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Original paper (by DOI) | HTML |
Formula | C54 H42 N2 O8 Zn2 |
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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 | 24.638 ± 0.002 Å |
b | 12.1718 ± 0.001 Å |
c | 15.5632 ± 0.0013 Å |
α | 90° |
β | 108.782 ± 0.001° |
γ | 90° |
Cell volume | 4418.7 ± 0.6 Å3 |
Cell temperature | 170 ± 2 K |
Ambient diffraction temperature | 170 ± 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 | 0.0448 |
Weighted residual factors for significantly intense reflections | 0.1154 |
Weighted residual factors for all reflections included in the refinement | 0.1224 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
178178 (current) | 2016-03-13 | cif/ Adding structures of 1542779, 1542780, 1542781, 1542782, 1542783 via cif-deposit CGI script. |
1542782.cif |
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Users of the data should acknowledge the original authors of the
structural data.