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Information card for entry 4028104
Preview
Coordinates | 4028104.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C22 H20 N4 |
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Calculated formula | C22 H20 N4 |
SMILES | n1(c2ccc(cc2)/C=C/C2=CC(=C(C#N)C#N)CC(C2)(C)C)nccc1 |
Title of publication | Substituent Group Variations Directing the Molecular Packing, Electronic Structure, and Aggregation-Induced Emission Property of Isophorone Derivatives |
Authors of publication | Zheng Zheng; Zhipeng Yu; Mingdi Yang; Feng Jin; Qiong Zhang; Hongping Zhou; Jieying Wu; Yupeng Tian |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2013 |
Journal volume | 78 |
Pages of publication | 3222 - 3234 |
a | 6.149 ± 0.005 Å |
b | 7.323 ± 0.005 Å |
c | 40.953 ± 0.005 Å |
α | 90 ± 0.005° |
β | 90.751 ± 0.005° |
γ | 90 ± 0.005° |
Cell volume | 1844 ± 2 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 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 | 0.0795 |
Residual factor for significantly intense reflections | 0.0475 |
Weighted residual factors for significantly intense reflections | 0.129 |
Weighted residual factors for all reflections included in the refinement | 0.1608 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.995 |
Diffraction radiation wavelength | 0.71069 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4028104.html
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