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Information card for entry 4130205
Preview
Coordinates | 4130205.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C18 H40 B10 Ir P S2 |
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Calculated formula | C18 H40 B10 Ir P S2 |
SMILES | [Ir]12345(S[B]6789[B]%10%11%12(S1)[BH]1%13%14[BH]%15%16%10[CH]%10%171[CH]1%18%19[BH]%206([BH]671[BH]%15%17%19[BH]8%11%166)[BH]%13%10%18[BH]9%12%14%20)([P](CC)(CC)CC)[c]1([c]2([c]3(C)[c]5([c]41C)C)C)C |
Title of publication | B-H···π Interaction: A New Type of Nonclassical Hydrogen Bonding. |
Authors of publication | Zhang, Xiaolei; Dai, Huimin; Yan, Hong; Zou, Wenli; Cremer, Dieter |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2016 |
Journal volume | 138 |
Journal issue | 13 |
Pages of publication | 4334 - 4337 |
a | 22.537 ± 0.003 Å |
b | 9.9686 ± 0.0011 Å |
c | 12.6468 ± 0.0014 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2841.3 ± 0.6 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 6 |
Space group number | 33 |
Hermann-Mauguin space group symbol | P n a 21 |
Hall space group symbol | P 2c -2n |
Residual factor for all reflections | 0.0295 |
Residual factor for significantly intense reflections | 0.0262 |
Weighted residual factors for significantly intense reflections | 0.0601 |
Weighted residual factors for all reflections included in the refinement | 0.0611 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
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/4130205.html
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Users of the data should acknowledge the original authors of the
structural data.