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Information card for entry 4106541
Preview
Coordinates | 4106541.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C39 H26 B N3 |
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Calculated formula | C39 H26 B N3 |
SMILES | n12c3ccc1C(=c1n4c(cc1)=C(c1[n](c(cc1)=C3c1ccccc1)[B]24c1ccccc1)c1ccccc1)c1ccccc1 |
Title of publication | Planar Subporphyrin Borenium Cations |
Authors of publication | Eiji Tsurumaki; Shin-ya Hayashi; Fook S. Tham; Christopher A. Reed; Atsuhiro Osuka |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2011 |
Journal volume | 133 |
Pages of publication | 11956 - 11959 |
a | 10.4383 ± 0.0002 Å |
b | 11.4249 ± 0.0003 Å |
c | 13.4169 ± 0.0003 Å |
α | 103.218 ± 0.0014° |
β | 110.665 ± 0.0013° |
γ | 104.254 ± 0.0014° |
Cell volume | 1360.35 ± 0.06 Å3 |
Cell temperature | 93 ± 2 K |
Ambient diffraction temperature | 93 ± 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 | 0.0888 |
Residual factor for significantly intense reflections | 0.0575 |
Weighted residual factors for significantly intense reflections | 0.1275 |
Weighted residual factors for all reflections included in the refinement | 0.1533 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.976 |
Diffraction radiation wavelength | 1.54187 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4106541.html
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