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Information card for entry 7121267
Preview
Coordinates | 7121267.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C64 H56 Cl4 O8 |
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Calculated formula | C64 H56 Cl4 O8 |
SMILES | c1(c(OC)ccc(c1)C(c1cc(OC)c(cc1)OC)=C1c2ccccc2C(c2ccccc12)=C1c2c(C(=C(c3ccc(c(c3)OC)OC)c3cc(OC)c(OC)cc3)c3c1cccc3)cccc2)OC.C(Cl)Cl.C(Cl)Cl |
Title of publication | Tetrabenzo-Chichibabin's hydrocarbons: substituent effects and unusual thermochromic and thermomagnetic behaviours. |
Authors of publication | Jiang, Chuanling; Bang, Yawen; Wang, Xinhao; Lu, Xuefeng; Lim, Zhenglong; Wei, Haipeng; El-Hankari, Samir; Wu, Jishan; Zeng, Zebing |
Journal of publication | Chemical communications (Cambridge, England) |
Year of publication | 2018 |
Journal volume | 54 |
Journal issue | 19 |
Pages of publication | 2389 - 2392 |
a | 10.826 ± 0.002 Å |
b | 11.158 ± 0.003 Å |
c | 12.125 ± 0.003 Å |
α | 89.92 ± 0.005° |
β | 87.592 ± 0.004° |
γ | 72.944 ± 0.004° |
Cell volume | 1398.9 ± 0.6 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0785 |
Residual factor for significantly intense reflections | 0.0672 |
Weighted residual factors for significantly intense reflections | 0.175 |
Weighted residual factors for all reflections included in the refinement | 0.1831 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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