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Information card for entry 4025846
Preview
Coordinates | 4025846.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C72 H84 |
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Calculated formula | C72 H84 |
SMILES | c12cc(ccc2c2c3ccc(cc3c3c4c2c2c1ccc1c5c(c6c7c(cc(cc7)CCCCCCCC)c(c4c6c21)cc3)ccc(c5)CCCCCCCC)CCCCCCCC)CCCCCCCC |
Title of publication | Synthesis, Self-Assembly, and Charge Transporting Property of Contorted Tetrabenzocoronenes |
Authors of publication | Xiaojie Zhang; Xiaoxia Jiang; Kai Zhang; Lu Mao; Jing Luo; Chunyan Chi; Hardy Sze On Chan; Jishan Wu |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2010 |
Journal volume | 75 |
Pages of publication | 8069 - 8077 |
a | 10.7924 ± 0.0018 Å |
b | 10.9938 ± 0.0018 Å |
c | 13.144 ± 0.002 Å |
α | 101.931 ± 0.003° |
β | 109.727 ± 0.004° |
γ | 107.943 ± 0.004° |
Cell volume | 1309.8 ± 0.4 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 2 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1486 |
Residual factor for significantly intense reflections | 0.0782 |
Weighted residual factors for significantly intense reflections | 0.1896 |
Weighted residual factors for all reflections included in the refinement | 0.2335 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.971 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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