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Information card for entry 1553056
Preview
Coordinates | 1553056.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C39 H59 B11 N2 |
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Calculated formula | C39 H59 B11 N2 |
SMILES | N1(C(N(C=C1)c1c(cccc1C(C)C)C(C)C)=[BH]123[BH]45[C]678[C]9%10(CCCC6)[BH]6%118[BH]8%1247[BH]415[BH]158[BH]76%12[BH]685[BH]241[BH]3%108[BH]9%1176c1ccccc1)c1c(cccc1C(C)C)C(C)C |
Title of publication | Reaction of N-heterocyclic carbenes with 13-vertex closo-carboranes: synthesis and structural characterization of zwitterionic salts of 13-vertex nido-carboranes |
Authors of publication | Zheng, Fangrui; Xie, Zuowei |
Journal of publication | Organic Chemistry Frontiers |
Year of publication | 2015 |
Journal volume | 2 |
Journal issue | 1 |
Pages of publication | 55 |
a | 10.4375 ± 0.0006 Å |
b | 19.3175 ± 0.0009 Å |
c | 22.8874 ± 0.0013 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 4614.7 ± 0.4 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 4 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.1296 |
Residual factor for significantly intense reflections | 0.0585 |
Weighted residual factors for significantly intense reflections | 0.1179 |
Weighted residual factors for all reflections included in the refinement | 0.1379 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.893 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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