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Information card for entry 1550345
Preview
Coordinates | 1550345.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C23 H23 B2 Cl9 N4 O2 |
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Calculated formula | C23 H23 B2 Cl9 N4 O2 |
SMILES | [B@]12(c3ccccc3)c3[n]([B@@](c4[n]1ccn4C)(c1ccccc1)OO2)ccn3C.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.[B@@]12(c3ccccc3)c3[n]([B@](c4[n]1ccn4C)(c1ccccc1)OO2)ccn3C.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl |
Title of publication | Boron-based Stepwise Dioxygen Activation with 1,4,2,5-Diazadiborinine |
Authors of publication | Wang, Baolin; Kinjo, Rei |
Journal of publication | Chemical Science |
Year of publication | 2019 |
a | 15.8691 ± 0.0003 Å |
b | 12.5093 ± 0.0003 Å |
c | 15.8466 ± 0.0004 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 3145.73 ± 0.12 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 6 |
Space group number | 33 |
Hermann-Mauguin space group symbol | P n a 21 |
Hall space group symbol | P 2c -2n |
Residual factor for all reflections | 0.1017 |
Residual factor for significantly intense reflections | 0.0556 |
Weighted residual factors for significantly intense reflections | 0.0842 |
Weighted residual factors for all reflections included in the refinement | 0.1032 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
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/1550345.html
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Users of the data should acknowledge the original authors of the
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