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Information card for entry 4071996
Preview
Coordinates | 4071996.cif |
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Original paper (by DOI) | HTML |
Formula | C20 H12 B2 Br2 |
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Calculated formula | C20 H12 B2 Br2 |
SMILES | B1(c2cc3ccccc3cc2B(c2cc3ccccc3cc12)Br)Br |
Title of publication | Syntheses and Structures of 6,13-Dihydro-6,13-diborapentacenes: π-Stacking in Heterocyclic Analogues of Pentacene |
Authors of publication | Chen, Jinhui; Kampf, Jeff W.; Ashe, Arthur J. |
Journal of publication | Organometallics |
Year of publication | 2008 |
Journal volume | 27 |
Journal issue | 15 |
Pages of publication | 3639 |
a | 3.9318 ± 0.0015 Å |
b | 19.055 ± 0.007 Å |
c | 10.609 ± 0.004 Å |
α | 90° |
β | 92.275 ± 0.005° |
γ | 90° |
Cell volume | 794.2 ± 0.5 Å3 |
Cell temperature | 123 ± 2 K |
Ambient diffraction temperature | 123 ± 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 | 0.0209 |
Residual factor for significantly intense reflections | 0.0182 |
Weighted residual factors for significantly intense reflections | 0.0461 |
Weighted residual factors for all reflections included in the refinement | 0.0472 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
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/4071996.html
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