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Information card for entry 4027012
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 4027012.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C25 H15 B N6 O3 S |
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Calculated formula | C25 H15 B N6 O3 S |
SMILES | S(=O)(=O)(O[B]12n3c4c5ccccc5c3N=c3c5ccccc5c(n13)=Nc1c3ccccc3c([n]21)=N4)C |
Title of publication | Pseudohalides of Boron Subphthalocyanine |
Authors of publication | Andrew S. Paton; Graham E. Morse; David Castelino; Timothy P. Bender |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2012 |
Journal volume | 77 |
Pages of publication | 2531 - 2536 |
a | 28.6367 ± 0.0011 Å |
b | 10.6211 ± 0.0005 Å |
c | 16.0322 ± 0.0004 Å |
α | 90° |
β | 93.147 ± 0.002° |
γ | 90° |
Cell volume | 4868.9 ± 0.3 Å3 |
Cell temperature | 150 ± 1 K |
Ambient diffraction temperature | 150 ± 1 K |
Number of distinct elements | 6 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.1381 |
Residual factor for significantly intense reflections | 0.065 |
Weighted residual factors for significantly intense reflections | 0.1571 |
Weighted residual factors for all reflections included in the refinement | 0.1847 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.961 |
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/4027012.html
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