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Information card for entry 1551474
Preview
Coordinates | 1551474.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C65 H37 Cl4 N5 O2 Zn |
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Calculated formula | C65 H37 Cl4 N5 O2 Zn |
SMILES | [Zn]123([n]4c5C(=c6n3c(=c3OC(=C(c7cc(=C(c8n1c1C(=c4cc5)OC(=C(c1c8)c1ccc(Cl)cc1)c1ccc(Cl)cc1)c1ccccc1)[n]2c37)c1ccc(Cl)cc1)c1ccc(Cl)cc1)cc6)c1ccccc1)[n]1ccccc1 |
Title of publication | Unusual [4+2] Fusion Strategy to Forge meso-N/O-Heteroarene-Fused (Quinoidal) Porphyrins with Intense Near-Infrared Q-Bands |
Authors of publication | Li, Chengming; Zhu, Lei; Liang, Wenbo; Su, Rongchuan; Yin, Jiangliang; Hu, Yanmei; Lan, Yu; Wu, Di; You, Jingsong |
Journal of publication | Chemical Science |
Year of publication | 2019 |
a | 13.4669 ± 0.0011 Å |
b | 28.4544 ± 0.002 Å |
c | 17.1786 ± 0.0014 Å |
α | 90° |
β | 109.813 ± 0.009° |
γ | 90° |
Cell volume | 6193 ± 0.9 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293.15 K |
Number of distinct elements | 6 |
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 | 0.0712 |
Residual factor for significantly intense reflections | 0.0487 |
Weighted residual factors for significantly intense reflections | 0.1224 |
Weighted residual factors for all reflections included in the refinement | 0.1345 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 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/1551474.html
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Users of the data should acknowledge the original authors of the
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