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Information card for entry 1554305
Preview
Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 1554305.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C32 H7 Cl4 F10 N3 O2 |
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Calculated formula | C32 H7 Cl4 F10 N3 O2 |
SMILES | c1(C2=c3nc(Oc4c(Cl)c(c(Oc5nc(=C(c6c(F)c(F)c(c(F)c6F)F)c6[nH]c2cc6)cc5)c(c4Cl)Cl)Cl)cc3)c(c(F)c(c(F)c1F)F)F |
Title of publication | The design of rigid cyclic tripyrrins: the importance of intermolecular interactions on aggregation and luminescence |
Authors of publication | Wang, Jun-Fei; Yao, Yuhang; Ning, Yingying; Meng, Yin-Shan; Hou, Chun-Liang; Zhang, Jing; Zhang, Jun-Long |
Journal of publication | Organic Chemistry Frontiers |
Year of publication | 2018 |
Journal volume | 5 |
Journal issue | 12 |
Pages of publication | 1877 |
a | 6.4792 ± 0.0004 Å |
b | 25.1943 ± 0.0014 Å |
c | 10.1094 ± 0.0006 Å |
α | 90° |
β | 106.673 ± 0.006° |
γ | 90° |
Cell volume | 1580.87 ± 0.17 Å3 |
Cell temperature | 180 ± 0.1 K |
Ambient diffraction temperature | 180 ± 0.1 K |
Number of distinct elements | 6 |
Space group number | 11 |
Hermann-Mauguin space group symbol | P 1 21/m 1 |
Hall space group symbol | -P 2yb |
Residual factor for all reflections | 0.0694 |
Residual factor for significantly intense reflections | 0.0441 |
Weighted residual factors for significantly intense reflections | 0.0889 |
Weighted residual factors for all reflections included in the refinement | 0.1004 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1554305.html
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Users of the data should acknowledge the original authors of the
structural data.