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Information card for entry 4028782
Preview
Coordinates | 4028782.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C64 H68 B2 N2 |
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Calculated formula | C64 H68 B2 N2 |
SMILES | [B]1([N](=C(c2c1cccc2)C(NCc1ccccc1)c1ccccc1B(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)Cc1ccccc1)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C |
Title of publication | Modification and Unexpected Reactivity of 2-Borylbenzaldimines: Acylated and Silylated Derivatives as Well as Dimeric Compounds |
Authors of publication | Benedikt Neue; Atsushi Wakamiya; Roland Fröhlich; Birgit Wibbeling; Shigehiro Yamaguchi; Ernst-Ulrich Würthwein |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2013 |
Journal volume | 78 |
Pages of publication | 11747 - 11755 |
a | 11.962 ± 0.002 Å |
b | 14.969 ± 0.003 Å |
c | 16.155 ± 0.003 Å |
α | 105.132 ± 0.003° |
β | 93.171 ± 0.003° |
γ | 93.324 ± 0.003° |
Cell volume | 2780.2 ± 0.9 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 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 | 0.0917 |
Residual factor for significantly intense reflections | 0.0699 |
Weighted residual factors for significantly intense reflections | 0.1907 |
Weighted residual factors for all reflections included in the refinement | 0.2058 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
Diffraction radiation wavelength | 0.7107 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/4028782.html
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Users of the data should acknowledge the original authors of the
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