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Information card for entry 1548699
Preview
Coordinates | 1548699.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C6 H17 B10 N |
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Calculated formula | C6 H17 B10 N |
SMILES | N1([C]2345[C]678(C(=C1)C)[BH]192[BH]2%106[BH]6%117[BH]738[BH]38%11[BH]%11%106[BH]692[BH]241[BH]573[BH]8%1162)C |
Title of publication | Synthesis, structure and aromaticity of carborane-fused carbo- and heterocycles. |
Authors of publication | Chan, Tek Long; Xie, Zuowei |
Journal of publication | Chemical science |
Year of publication | 2018 |
Journal volume | 9 |
Journal issue | 8 |
Pages of publication | 2284 - 2289 |
a | 11.9424 ± 0.0013 Å |
b | 8.5259 ± 0.0008 Å |
c | 13.3359 ± 0.0012 Å |
α | 90° |
β | 108.729 ± 0.006° |
γ | 90° |
Cell volume | 1286 ± 0.2 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 4 |
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 | 0.1208 |
Residual factor for significantly intense reflections | 0.0768 |
Weighted residual factors for significantly intense reflections | 0.2184 |
Weighted residual factors for all reflections included in the refinement | 0.2534 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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