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Information card for entry 1548597
Preview
Coordinates | 1548597.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C50 H78 B2 N4 O2 S3 |
---|---|
Calculated formula | C50 H78 B2 N4 O2 S3 |
SMILES | S1S[B@@](S[B@]1(=C1N(C(C)(C)CC1(C)C)c1c(C(C)C)cccc1C(C)C)C#N)(=C1N(C(C)(C)CC1(C)C)c1c(C(C)C)cccc1C(C)C)C#N.O1CCCC1.O1CCCC1.S1S[B@](S[B@@]1(=C1N(C(C)(C)CC1(C)C)c1c(C(C)C)cccc1C(C)C)C#N)(=C1N(C(C)(C)CC1(C)C)c1c(C(C)C)cccc1C(C)C)C#N.O1CCCC1.O1CCCC1 |
Title of publication | Closely related yet different: a borylene and its dimer are non-interconvertible but connected through reactivity. |
Authors of publication | Auerhammer, Dominic; Arrowsmith, Merle; Dewhurst, Rian D.; Kupfer, Thomas; Böhnke, Julian; Braunschweig, Holger |
Journal of publication | Chemical science |
Year of publication | 2018 |
Journal volume | 9 |
Journal issue | 8 |
Pages of publication | 2252 - 2260 |
a | 15.945 ± 0.003 Å |
b | 17.53 ± 0.004 Å |
c | 17.924 ± 0.003 Å |
α | 90° |
β | 102.905 ± 0.004° |
γ | 90° |
Cell volume | 4883.5 ± 1.7 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 103 ± 2 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 | 0.1619 |
Residual factor for significantly intense reflections | 0.0738 |
Weighted residual factors for significantly intense reflections | 0.1255 |
Weighted residual factors for all reflections included in the refinement | 0.1523 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.985 |
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/1548597.html
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Users of the data should acknowledge the original authors of the
structural data.