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Information card for entry 4119274
Preview
Coordinates | 4119274.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C40 H45 B N2 |
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Calculated formula | C40 H45 B N2 |
SMILES | [B]1(C(=C1c1ccccc1)c1c(cc(cc1C)C)C)(c1c(cc(cc1C)C)C)[n]1ccc(cc1)N(C)C.c1(ccccc1)C |
Title of publication | Electronic and Structural Effects of Stepwise Borylation and Quaternization on Borirene Aromaticity |
Authors of publication | Holger Braunschweig; Alexander Damme; Rian D. Dewhurst; Sundargopal Ghosh; Thomas Kramer; Bernd Pfaffinger; Krzysztof Radacki; Alfredo Vargas |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2013 |
Journal volume | 135 |
Pages of publication | 1903 - 1911 |
a | 10.9744 ± 0.0008 Å |
b | 11.7456 ± 0.0009 Å |
c | 13.8486 ± 0.0011 Å |
α | 78.514 ± 0.004° |
β | 72.072 ± 0.003° |
γ | 76.311 ± 0.003° |
Cell volume | 1634.7 ± 0.2 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0654 |
Residual factor for significantly intense reflections | 0.0533 |
Weighted residual factors for significantly intense reflections | 0.141 |
Weighted residual factors for all reflections included in the refinement | 0.1475 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4119274.html
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Users of the data should acknowledge the original authors of the
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