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Information card for entry 1513239
Preview
Coordinates | 1513239.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C54 H46 B2 S |
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Calculated formula | C54 H46 B2 S |
SMILES | c12c3cccc1C(c1c4c(cc(c1)c1sc(c5cc6c7c(c5)C(c5c8c(ccc5)Cc5c(c(ccc5)C6(C)C)B78)(C)C)cc1)C(c1c(c(ccc1)C3)B24)(C)C)(C)C |
Title of publication | π-Extended Planarized Triphenylboranes with Thiophene Spacers. |
Authors of publication | Shuto, Ayumi; Kushida, Tomokatsu; Fukushima, Tatsuya; Kaji, Hironori; Yamaguchi, Shigehiro |
Journal of publication | Organic letters |
Year of publication | 2013 |
Journal volume | 15 |
Journal issue | 24 |
Pages of publication | 6234 - 6237 |
a | 14.544 ± 0.011 Å |
b | 26.44 ± 0.019 Å |
c | 25.33 ± 0.03 Å |
α | 90° |
β | 93.68 ± 0.02° |
γ | 90° |
Cell volume | 9720 ± 15 Å3 |
Cell temperature | 123 ± 2 K |
Ambient diffraction temperature | 123 ± 2 K |
Number of distinct elements | 4 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0988 |
Residual factor for significantly intense reflections | 0.088 |
Weighted residual factors for significantly intense reflections | 0.2447 |
Weighted residual factors for all reflections included in the refinement | 0.2571 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
Diffraction radiation wavelength | 0.7107 Å |
Diffraction radiation type | MoKa |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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