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Information card for entry 4131476
Preview
Coordinates | 4131476.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C50 H62 Li2 O4 |
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Calculated formula | C50 H62 Li2 O4 |
SMILES | [O]1(CCCC1)[Li]123456([c]7([c]81[c]192[c]23([c]3%106[c]5[Li]5689%10([O]8CCCC8)([O]8CCCC8)[c]([c]6cccc[c]135)c1c(cc(cc1C)C)C)cccc[c]472)[c]1c(cc(cc1C)C)C)[O]1CCCC1 |
Title of publication | Synthesis and Characterization of Dibenzo[a,f]pentalene: Harmonization of the Antiaromatic and Singlet Biradical Character. |
Authors of publication | Konishi, Akihito; Okada, Yui; Nakano, Motohiro; Sugisaki, Kenji; Sato, Kazunobu; Takui, Takeji; Yasuda, Makoto |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2017 |
Journal volume | 139 |
Journal issue | 43 |
Pages of publication | 15284 - 15287 |
a | 24.1978 ± 0.0008 Å |
b | 13.0182 ± 0.0004 Å |
c | 15.5051 ± 0.0006 Å |
α | 90° |
β | 120.318 ± 0.0014° |
γ | 90° |
Cell volume | 4216.3 ± 0.3 Å3 |
Cell temperature | 123 K |
Ambient diffraction temperature | 123 K |
Number of distinct elements | 4 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for significantly intense reflections | 0.1013 |
Weighted residual factors for all reflections included in the refinement | 0.1367 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
Diffraction radiation wavelength | 1.54187 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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