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Information card for entry 4036551
Preview
Coordinates | 4036551.cif |
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Original paper (by DOI) | HTML |
Formula | C33 H19 B N6 O |
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Calculated formula | C33 H19 B N6 O |
SMILES | n12c3N=c4n5c(=Nc6[n](c(=Nc1c1c3cccc1)c1ccccc61)[B]25C#Cc1ccc(OC)cc1)c1c4cccc1 |
Title of publication | Aluminum Chloride Mediated Alkynylation of Boron Subphthalocyanine Chloride Using Trimethylsilyl-Capped Acetylenes. |
Authors of publication | Gotfredsen, Henrik; Jevric, Martyn; Broman, Søren L; Petersen, Anne U.; Nielsen, Mogens Brøndsted |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2016 |
Journal volume | 81 |
Journal issue | 1 |
Pages of publication | 1 - 5 |
a | 9.8803 ± 0.0007 Å |
b | 10.8574 ± 0.0007 Å |
c | 12.6802 ± 0.0009 Å |
α | 82.68 ± 0.003° |
β | 70.815 ± 0.003° |
γ | 83.638 ± 0.003° |
Cell volume | 1270.79 ± 0.15 Å3 |
Cell temperature | 122 ± 2 K |
Ambient diffraction temperature | 122 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0631 |
Residual factor for significantly intense reflections | 0.0437 |
Weighted residual factors for significantly intense reflections | 0.0971 |
Weighted residual factors for all reflections included in the refinement | 0.106 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
Diffraction radiation probe | x-ray |
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/4036551.html
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