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Information card for entry 1548598
Preview
Coordinates | 1548598.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C37 H49 B N2 O Se2 |
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Calculated formula | C37 H49 B N2 O Se2 |
SMILES | [Se](c1ccccc1)[B]([Se]c1ccccc1)(=C1N(C(C)(C)CC1(C)C)c1c(C(C)C)cccc1C(C)C)C#N.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 | 10.784 ± 0.004 Å |
b | 16.852 ± 0.005 Å |
c | 19.026 ± 0.006 Å |
α | 90° |
β | 91.03 ± 0.03° |
γ | 90° |
Cell volume | 3457 ± 2 Å3 |
Cell temperature | 103 ± 2 K |
Ambient diffraction temperature | 103 ± 2 K |
Number of distinct elements | 6 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.1634 |
Residual factor for significantly intense reflections | 0.0648 |
Weighted residual factors for significantly intense reflections | 0.1155 |
Weighted residual factors for all reflections included in the refinement | 0.144 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.956 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
228676 (current) | 2019-11-17 | cif/ Updating files of 1548594, 1548595, 1548596, 1548597, 1548598, 1548599, 1548600, 1548601, 1548602, 1548603 Original log message: Adding full bibliography for 1548594--1548603.cif. |
1548598.cif |
204733 | 2018-01-05 | cif/ Adding structures of 1548594, 1548595, 1548596, 1548597, 1548598, 1548599, 1548600, 1548601, 1548602, 1548603 via cif-deposit CGI script. |
1548598.cif |
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Users of the data should acknowledge the original authors of the
structural data.