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Information card for entry 7126061
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Coordinates | 7126061.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C16 H12 B N |
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Calculated formula | C16 H12 B N |
Title of publication | Expanding the BN-embedded PAH family: 4a-aza-12a-borachrysene. |
Authors of publication | Abengózar, Alberto; Valencia, Isabel; Otárola, Guillermo G; Sucunza, David; García-García, Patricia; Pérez-Redondo, Adrián; Mendicuti, Francisco; Vaquero, Juan J. |
Journal of publication | Chemical communications (Cambridge, England) |
Year of publication | 2020 |
Journal volume | 56 |
Journal issue | 25 |
Pages of publication | 3669 - 3672 |
a | 9.493 ± 0.004 Å |
b | 8.9361 ± 0.0012 Å |
c | 13.533 ± 0.01 Å |
α | 90° |
β | 96.47 ± 0.05° |
γ | 90° |
Cell volume | 1140.7 ± 1 Å3 |
Cell temperature | 200 ± 2 K |
Ambient diffraction temperature | 200 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.1314 |
Residual factor for significantly intense reflections | 0.0652 |
Weighted residual factors for significantly intense reflections | 0.153 |
Weighted residual factors for all reflections included in the refinement | 0.1919 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7126061.html
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Users of the data should acknowledge the original authors of the
structural data.