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Information card for entry 1548269
Preview
Coordinates | 1548269.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C23.5 H27 B2 Cl N2 O4 |
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Calculated formula | C23.5 H27 B2 Cl N2 O4 |
SMILES | ClCCl.O1CC([N]2=C1[B]1(C3OCC([N]=3[B]2(OC1=O)c1ccccc1)(C)C)c1ccccc1)(C)C |
Title of publication | 1,3,2,5-Diazadiborinine featuring nucleophilic and electrophilic boron centres |
Authors of publication | Di Wu; Lingbing Kong; Yongxin Li; Rakesh Ganguly; Rei Kinjo |
Journal of publication | Nature Communications |
Year of publication | 2015 |
Journal volume | 6 |
Pages of publication | 7340 |
a | 13.017 ± 0.0016 Å |
b | 6.3932 ± 0.0008 Å |
c | 27.756 ± 0.003 Å |
α | 90° |
β | 99.795 ± 0.004° |
γ | 90° |
Cell volume | 2276.2 ± 0.5 Å3 |
Cell temperature | 103 ± 2 K |
Ambient diffraction temperature | 103 ± 2 K |
Number of distinct elements | 6 |
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 | 0.1746 |
Residual factor for significantly intense reflections | 0.073 |
Weighted residual factors for significantly intense reflections | 0.1601 |
Weighted residual factors for all reflections included in the refinement | 0.2232 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1548269.html
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