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Information card for entry 4126078
Preview
Coordinates | 4126078.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C10 H15 B10 N O2 |
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Calculated formula | C10 H15 B10 N O2 |
SMILES | O=C1N(C(=O)c2c1cccc2)[B]1234[CH]567[BH]892[BH]2%103[CH]3%111[BH]145[BH]453[BH]32%11[BH]28%10[BH]869[BH]714[BH]5328 |
Title of publication | Cage-walking: Vertex Differentiation by Palladium-Catalyzed Isomerization of B(9)-Bromo-meta-Carborane. |
Authors of publication | Dziedzic, Rafal Miroslaw; Martin, Joshua L.; Axtell, Jonathan C.; Saleh, Liban M. A.; Ong, Ta-Chung; Yang, Yun-Fang; Messina, Marco S.; Rheingold, Arnold L.; Houk, Kendall N.; Spokoyny, Alexander M. |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2017 |
a | 11.5496 ± 0.0003 Å |
b | 6.8211 ± 0.0002 Å |
c | 18.6932 ± 0.0004 Å |
α | 90° |
β | 94.936 ± 0.001° |
γ | 90° |
Cell volume | 1467.21 ± 0.07 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0586 |
Residual factor for significantly intense reflections | 0.0553 |
Weighted residual factors for significantly intense reflections | 0.1297 |
Weighted residual factors for all reflections included in the refinement | 0.1343 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.086 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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